tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

C124H157ClF3N11O26 — CID 158200457

IUPACtert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.Cl.NC1CC1.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C22H30N2O6.C22H32N2O5.C21H30N2O5.2C12H11FO2.C12H14N2O2.C12H16N2O.C8H5FO3.C3H7N.ClH/c1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;2*13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;9-7-3-5(8(11)12)1-2-6(7)4-10;4-3-1-2-3;/h8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);2*3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2-5,7,10,14H,6,8,13H2,1H3;1-4H,(H,11,12);3H,1-2,4H2;1H/t2*16-;15-;;;2*10-;;;/m111..11.../s1
InChIKeyGISIPOCGMVTMCU-SGFCOCMISA-N
MW2310.12 g/mol
LogP22.40
Rot. Bonds30

About tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 158200457) has the molecular formula C124H157ClF3N11O26 and a molecular weight of 2310.12 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
PubChem CID158200457
Molecular FormulaC124H157ClF3N11O26
Molecular Weight2310.12 g/mol
Exact Mass2308.09
IUPAC Nametert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.Cl.NC1CC1.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C22H30N2O6.C22H32N2O5.C21H30N2O5.2C12H11FO2.C12H14N2O2.C12H16N2O.C8H5FO3.C3H7N.ClH/c1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;2*13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;9-7-3-5(8(11)12)1-2-6(7)4-10;4-3-1-2-3;/h8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);2*3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2-5,7,10,14H,6,8,13H2,1H3;1-4H,(H,11,12);3H,1-2,4H2;1H/t2*16-;15-;;;2*10-;;;/m111..11.../s1
InChIKeyGISIPOCGMVTMCU-SGFCOCMISA-N
XLogP22.40
TPSA532.26 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002310.12
LogP ≤ 522.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
4-[[3-[2-Carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
CID 155551310
methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
benzyl (2S)-2-carbonochloridoyl-4,4-difluoropyrrolidine-1-carboxylate;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2S)-4,4-difluoro-2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;6-fluoro-1H-indole
CID 158789141
N-(3-aminocyclohexyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;tert-butyl N-[3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-[3-[1H-indole-2-carbonyl(2,2,2-trifluoroethyl)amino]cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethanamine;3-fluorobenzaldehyde;N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;N-[(1S,3S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid
CID 159736746
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539706
1-O-tert-butyl 2-O-ethyl 5-phenylindole-1,2-dicarboxylate;tert-butyl 5-phenylindole-1-carboxylate;ethane;ethyl 5-phenyl-1H-indole-2-carboxylate;1H-indol-5-ylboronic acid;iodobenzene;3-isocyanato-4-phenylbutan-2-one;(5-phenyl-1H-indol-2-yl)methanol;(5-phenyl-1H-indol-2-yl)methyl N-(3-oxo-1-phenylbutan-2-yl)carbamate;3-phenyl-2-[(5-phenyl-1H-indol-2-yl)methoxycarbonylamino]propanoic acid
CID 157350310
2-amino-3-(2-fluoro-1,5-dimethylindol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(2-fluoro-5-methyl-1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-1-methylindol-3-yl)propanoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(5-fluoro-1-methylindol-3-yl)propanoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(6-fluoro-1-methylindol-3-yl)propanoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(7-fluoro-1-methylindol-3-yl)propanoate;methyl 3-(7-fluoro-1H-indol-3-yl)-2-methylpropanoate
CID 157392538
acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 157396765
(2S)-2-amino-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
CID 157467676
benzyl (3S,3aR,6R,6aS)-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate;benzyl (3S,3aR,6R,6aS)-4-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 157505458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 158200457) is tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.Cl.NC1CC1.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)CC2CC2)cc1F.O=Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is GISIPOCGMVTMCU-SGFCOCMISA-N. The full InChI is InChI=1S/C22H30N2O6.C22H32N2O5.C21H30N2O5.2C12H11FO2.C12H14N2O2.C12H16N2O.C8H5FO3.C3H7N.ClH/c1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;2*13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;9-7-3-5(8(11)12)1-2-6(7)4-10;4-3-1-2-3;/h8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);2*3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2-5,7,10,14H,6,8,13H2,1H3;1-4H,(H,11,12);3H,1-2,4H2;1H/t2*16-;15-;;;2*10-;;;/m111..11.../s1.
What are the key properties of tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 2310.12 g/mol, XLogP of 22.40, 30 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;cyclopropanamine;bis(4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde);3-fluoro-4-formylbenzoic acid;(2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 158200457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).