methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane

C86H84Cl2N8O18S — CID 159896909

IUPACmethyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCl.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C(=O)CCl)cc1.COC(=O)c1ccc([C@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.S
InChIInChI=1S/C23H21ClN2O5.2C21H20N2O4.C12H13ClN2O2.C9H8O3.H2S/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-17-12(16)11(15-13)6-8-7-14-10-5-3-2-4-9(8)10;1-12-9(11)8-4-2-7(6-10)3-5-8;/h3-10,18,21,25H,11-12H2,1-2H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,11,14-15H,6H2,1H3;2-6H,1H3;1H2/t18-,21+;17-,18+;17-,18-;11-;;/m0000../s1
InChIKeyNVLOZIIOKHEDLP-OKVYFFQISA-N
MW1620.63 g/mol
LogP12.07
Rot. Bonds16

About methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane

methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane (PubChem CID 159896909) has the molecular formula C86H84Cl2N8O18S and a molecular weight of 1620.63 g/mol. Its IUPAC name is methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane
PubChem CID159896909
Molecular FormulaC86H84Cl2N8O18S
Molecular Weight1620.63 g/mol
Exact Mass1618.50
IUPAC Namemethyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCl.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C(=O)CCl)cc1.COC(=O)c1ccc([C@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.S
InChIInChI=1S/C23H21ClN2O5.2C21H20N2O4.C12H13ClN2O2.C9H8O3.H2S/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-17-12(16)11(15-13)6-8-7-14-10-5-3-2-4-9(8)10;1-12-9(11)8-4-2-7(6-10)3-5-8;/h3-10,18,21,25H,11-12H2,1-2H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,11,14-15H,6H2,1H3;2-6H,1H3;1H2/t18-,21+;17-,18+;17-,18-;11-;;/m0000../s1
InChIKeyNVLOZIIOKHEDLP-OKVYFFQISA-N
XLogP12.07
TPSA347.03 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.63
LogP ≤ 512.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane with MolForge

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Related Compounds

ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
(2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 159468880
methyl (1R,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446828
benzyl 3-(1H-indol-3-yl)-2-[[2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]propanoate
CID 141500540
benzyl (3S)-2-[6-[[(2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1H-indol-3-yl]propanoyl]amino]hexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141762407
methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 153426030
methyl 2-(2-chloroacetyl)-1-[3-[[2-(2-chloroacetyl)-1-(4-ethynoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]-1H-imidazol-3-ium-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 156794876
4-[(1S,3R)-2-(2-chloroacetyl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;methyl (1S,3R)-1-[4-(tert-butylcarbamoyl)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;2-methylpropan-2-amine
CID 157495066
4-fluorobenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-1-(4-fluorophenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-(4-fluorophenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;3-trimethylsilylprop-2-ynoyl chloride
CID 157533388
3-amino-1-hydroxy-4-(1H-indol-3-yl)butan-2-one;2-amino-3-(1H-indol-3-yl)propanoic acid;carbanide;ethane;methyl 2-(2-chloroacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(yttrium)
CID 157534512
2-chloroacetyl chloride;methane;methyl (3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 157590636
Tert-butyl 4-[[2-(2-aminoethyl)indol-1-yl]methyl]benzoate;tert-butyl 4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;methane;hydrochloride
CID 157600099

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane?
The IUPAC name of methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane (CID 159896909) is methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane.
What is the SMILES notation for methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane?
The canonical SMILES for methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCl.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C(=O)CCl)cc1.COC(=O)c1ccc([C@H]2N[C@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.S.
What is the InChIKey of methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane?
The InChIKey is NVLOZIIOKHEDLP-OKVYFFQISA-N. The full InChI is InChI=1S/C23H21ClN2O5.2C21H20N2O4.C12H13ClN2O2.C9H8O3.H2S/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-17-12(16)11(15-13)6-8-7-14-10-5-3-2-4-9(8)10;1-12-9(11)8-4-2-7(6-10)3-5-8;/h3-10,18,21,25H,11-12H2,1-2H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,11,14-15H,6H2,1H3;2-6H,1H3;1H2/t18-,21+;17-,18+;17-,18-;11-;;/m0000../s1.
What are the key properties of methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane?
methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane has a molecular weight of 1620.63 g/mol, XLogP of 12.07, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (2S)-2-(chloroamino)-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl (1R,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;sulfane is sourced from PubChem (CID 159896909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).