(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole

C134H158F11N13O13 — CID 157102530

IUPAC(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole
SMILESC/C(=C/c1c[nH]c2ccc(C)cc12)[N+](=O)[O-].CC(Cc1c[nH]c2ccc(O)cc12)NCC(C)(C)F.CC1Cc2c([nH]c3ccc(O)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CCC(C)(C)F.CCOC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(O)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.Cc1ccc2[nH]cc(C=O)c2c1.Cc1ccc2[nH]cc(CC(C)N)c2c1.Cc1ccc2[nH]cc(CC(C)NCC(C)(C)F)c2c1
InChIInChI=1S/C27H29F3N2O3.C25H25F3N2O3.C16H23FN2.C15H21FN2O.C12H12F2O3.C12H12N2O2.C12H16N2.C10H9NO.C5H11F/c1-5-35-23(34)9-6-16-11-20(28)24(21(29)12-16)26-25-19(10-15(2)32(26)14-27(3,4)30)18-13-17(33)7-8-22(18)31-25;1-13-8-17-16-11-15(31)5-6-20(16)29-23(17)24(30(13)12-25(2,3)28)22-18(26)9-14(10-19(22)27)4-7-21(32)33;1-11-5-6-15-14(7-11)13(9-18-15)8-12(2)19-10-16(3,4)17;1-10(18-9-15(2,3)16)6-11-8-17-14-5-4-12(19)7-13(11)14;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8-3-4-12-11(5-8)10(7-13-12)6-9(2)14(15)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13;1-7-2-3-10-9(4-7)8(6-12)5-11-10;1-4-5(2,3)6/h6-9,11-13,15,26,31,33H,5,10,14H2,1-4H3;4-7,9-11,13,24,29,31H,8,12H2,1-3H3,(H,32,33);5-7,9,12,18-19H,8,10H2,1-4H3;4-5,7-8,10,17-19H,6,9H2,1-3H3;4-7H,3H2,1-2H3;3-7,13H,1-2H3;3-5,7,9,14H,6,13H2,1-2H3;2-6,11H,1H3;4H2,1-3H3/b9-6+;7-4+;;;5-4+;9-6-;;;
InChIKeyAFXSIIUKTNVSDT-PDEODGQASA-N
MW2367.79 g/mol
LogP30.50
Rot. Bonds31

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole (PubChem CID 157102530) has the molecular formula C134H158F11N13O13 and a molecular weight of 2367.79 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole
PubChem CID157102530
Molecular FormulaC134H158F11N13O13
Molecular Weight2367.79 g/mol
Exact Mass2366.19
IUPAC Name(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole
SMILESC/C(=C/c1c[nH]c2ccc(C)cc12)[N+](=O)[O-].CC(Cc1c[nH]c2ccc(O)cc12)NCC(C)(C)F.CC1Cc2c([nH]c3ccc(O)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CCC(C)(C)F.CCOC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(O)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.Cc1ccc2[nH]cc(C=O)c2c1.Cc1ccc2[nH]cc(CC(C)N)c2c1.Cc1ccc2[nH]cc(CC(C)NCC(C)(C)F)c2c1
InChIInChI=1S/C27H29F3N2O3.C25H25F3N2O3.C16H23FN2.C15H21FN2O.C12H12F2O3.C12H12N2O2.C12H16N2.C10H9NO.C5H11F/c1-5-35-23(34)9-6-16-11-20(28)24(21(29)12-16)26-25-19(10-15(2)32(26)14-27(3,4)30)18-13-17(33)7-8-22(18)31-25;1-13-8-17-16-11-15(31)5-6-20(16)29-23(17)24(30(13)12-25(2,3)28)22-18(26)9-14(10-19(22)27)4-7-21(32)33;1-11-5-6-15-14(7-11)13(9-18-15)8-12(2)19-10-16(3,4)17;1-10(18-9-15(2,3)16)6-11-8-17-14-5-4-12(19)7-13(11)14;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8-3-4-12-11(5-8)10(7-13-12)6-9(2)14(15)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13;1-7-2-3-10-9(4-7)8(6-12)5-11-10;1-4-5(2,3)6/h6-9,11-13,15,26,31,33H,5,10,14H2,1-4H3;4-7,9-11,13,24,29,31H,8,12H2,1-3H3,(H,32,33);5-7,9,12,18-19H,8,10H2,1-4H3;4-5,7-8,10,17-19H,6,9H2,1-3H3;4-7H,3H2,1-2H3;3-7,13H,1-2H3;3-5,7,9,14H,6,13H2,1-2H3;2-6,11H,1H3;4H2,1-3H3/b9-6+;7-4+;;;5-4+;9-6-;;;
InChIKeyAFXSIIUKTNVSDT-PDEODGQASA-N
XLogP30.50
TPSA387.12 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.79
LogP ≤ 530.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole with MolForge

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Related Compounds

2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;2-amino-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-5-(trifluoromethoxy)benzamide;(3R)-1-benzylpyrrolidin-3-amine;N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-2-nitro-5-(trifluoromethoxy)benzamide;N,N-dimethyl-1-(6-methyl-1H-indol-3-yl)methanamine;methyl 2-aminoacetate;methyl 2-[[2-nitro-5-(trifluoromethoxy)benzoyl]amino]acetate;2-nitro-5-(trifluoromethoxy)benzoic acid;2-[[2-nitro-5-(trifluoromethoxy)benzoyl]amino]acetic acid
CID 157530352
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methane;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate
CID 157687755
2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;2-amino-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-5-(trifluoromethoxy)benzamide;N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-2-nitro-5-(trifluoromethoxy)benzamide;N,N-dimethyl-1-(6-methyl-1H-indol-3-yl)methanamine
CID 158101395
3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
CID 158346067
(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
CID 159276505
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 159700021
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-(6-fluoro-5-methoxy-1,2-dimethylindol-3-yl)-3-pyridin-3-ylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate
CID 161080046
2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-[(1R)-1,2-dihydroxyethyl]indol-3-yl]-2-oxoacetic acid;5-ethenyl-1H-indole;5-[4-(5-ethenylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole-5-carbaldehyde;methyl 2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-ethenylindol-3-yl]-2-oxoacetate
CID 161514121
4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid
CID 171840768
2-[[3-[[4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-(dihydroxymethyl)-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]oxan-4-yl]amino]-4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 175629484
(2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,3,3-tetrafluoropropyl)piperazin-2-yl]benzoate
CID 176667545
acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
CID 157140912

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole?
The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole (CID 157102530) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole is C/C(=C/c1c[nH]c2ccc(C)cc12)[N+](=O)[O-].CC(Cc1c[nH]c2ccc(O)cc12)NCC(C)(C)F.CC1Cc2c([nH]c3ccc(O)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CCC(C)(C)F.CCOC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(O)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.Cc1ccc2[nH]cc(C=O)c2c1.Cc1ccc2[nH]cc(CC(C)N)c2c1.Cc1ccc2[nH]cc(CC(C)NCC(C)(C)F)c2c1.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole?
The InChIKey is AFXSIIUKTNVSDT-PDEODGQASA-N. The full InChI is InChI=1S/C27H29F3N2O3.C25H25F3N2O3.C16H23FN2.C15H21FN2O.C12H12F2O3.C12H12N2O2.C12H16N2.C10H9NO.C5H11F/c1-5-35-23(34)9-6-16-11-20(28)24(21(29)12-16)26-25-19(10-15(2)32(26)14-27(3,4)30)18-13-17(33)7-8-22(18)31-25;1-13-8-17-16-11-15(31)5-6-20(16)29-23(17)24(30(13)12-25(2,3)28)22-18(26)9-14(10-19(22)27)4-7-21(32)33;1-11-5-6-15-14(7-11)13(9-18-15)8-12(2)19-10-16(3,4)17;1-10(18-9-15(2,3)16)6-11-8-17-14-5-4-12(19)7-13(11)14;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8-3-4-12-11(5-8)10(7-13-12)6-9(2)14(15)16;1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13;1-7-2-3-10-9(4-7)8(6-12)5-11-10;1-4-5(2,3)6/h6-9,11-13,15,26,31,33H,5,10,14H2,1-4H3;4-7,9-11,13,24,29,31H,8,12H2,1-3H3,(H,32,33);5-7,9,12,18-19H,8,10H2,1-4H3;4-5,7-8,10,17-19H,6,9H2,1-3H3;4-7H,3H2,1-2H3;3-7,13H,1-2H3;3-5,7,9,14H,6,13H2,1-2H3;2-6,11H,1H3;4H2,1-3H3/b9-6+;7-4+;;;5-4+;9-6-;;;.
What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole?
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole has a molecular weight of 2367.79 g/mol, XLogP of 30.50, 31 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole is sourced from PubChem (CID 157102530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).