methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C35H31N3O6S — CID 134848586

IUPACmethyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)C(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OCc4ccccc4)cc23)N1
InChIInChI=1S/C35H31N3O6S/c1-21-8-12-25(13-9-21)45(41,42)38-19-29(27-17-24(11-15-32(27)38)44-20-22-6-4-3-5-7-22)34-33-28(18-31(37-34)35(40)43-2)26-16-23(39)10-14-30(26)36-33/h3-17,19,31,34,36-37,39H,18,20H2,1-2H3/t31-,34?/m0/s1
InChIKeySVKFFXNQJFBRRI-PTYUOYDSSA-N
MW621.72 g/mol
LogP5.73
Rot. Bonds7

About methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 134848586) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID134848586
Molecular FormulaC35H31N3O6S
Molecular Weight621.72 g/mol
Exact Mass621.19
IUPAC Namemethyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)C(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OCc4ccccc4)cc23)N1
InChIInChI=1S/C35H31N3O6S/c1-21-8-12-25(13-9-21)45(41,42)38-19-29(27-17-24(11-15-32(27)38)44-20-22-6-4-3-5-7-22)34-33-28(18-31(37-34)35(40)43-2)26-16-23(39)10-14-30(26)36-33/h3-17,19,31,34,36-37,39H,18,20H2,1-2H3/t31-,34?/m0/s1
InChIKeySVKFFXNQJFBRRI-PTYUOYDSSA-N
XLogP5.73
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(R)-3-(1H-Indol-3-yl)-2-[4-(4-methoxy-phenylethynyl)-benzenesulfonylamino]-propionic acid
CID 10624346
N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]-4-[4-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexylsulfamoyl]phenyl]benzenesulfonamide
CID 9897637
(R)-3-(1H-Indol-3-yl)-2-(4-phenoxy-benzenesulfonylamino)-propionic acid
CID 10599048
(R)-3-(1H-Indol-3-yl)-2-(4''-methoxy-biphenyl-4-sulfonylamino)-propionic acid
CID 10742191
(R)-2-(4-Phenoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 10765874
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
CID 11510523
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-benzyloxy-1H-indol-3-YL)-propionic acid
CID 11533683
(2R)-3-(1H-indol-3-yl)-2-[[4-(3-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
CID 10837261
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
CID 71734198
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11560983
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-(2-fluorobenzyl)-5-methoxy-1H-indol-3-yl)propanoic acid
CID 11606412
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-isobutyl-5-methoxy-1H-indol-3-yl)propanoic acid
CID 11627426

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 134848586) is methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)C(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OCc4ccccc4)cc23)N1.
What is the InChIKey of methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SVKFFXNQJFBRRI-PTYUOYDSSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-21-8-12-25(13-9-21)45(41,42)38-19-29(27-17-24(11-15-32(27)38)44-20-22-6-4-3-5-7-22)34-33-28(18-31(37-34)35(40)43-2)26-16-23(39)10-14-30(26)36-33/h3-17,19,31,34,36-37,39H,18,20H2,1-2H3/t31-,34?/m0/s1.
What are the key properties of methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 621.72 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 134848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).