N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide

C31H29N3O4S — CID 174231881

IUPACN-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12
InChIInChI=1S/C31H29N3O4S/c1-20-21(2)34(19-22-10-12-24(13-11-22)27-8-3-4-9-30(27)39(32,37)38)29-15-14-25(17-28(20)29)31(36)33-18-23-6-5-7-26(35)16-23/h3-17,35H,18-19H2,1-2H3,(H,33,36)(H2,32,37,38)
InChIKeyCMEQVPMYMZRQHR-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.26
Rot. Bonds7

About N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide

N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 174231881) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
PubChem CID174231881
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12
InChIInChI=1S/C31H29N3O4S/c1-20-21(2)34(19-22-10-12-24(13-11-22)27-8-3-4-9-30(27)39(32,37)38)29-15-14-25(17-28(20)29)31(36)33-18-23-6-5-7-26(35)16-23/h3-17,35H,18-19H2,1-2H3,(H,33,36)(H2,32,37,38)
InChIKeyCMEQVPMYMZRQHR-UHFFFAOYSA-N
XLogP5.26
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
CID 171467852
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 71075001
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide (CID 174231881) is N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is CMEQVPMYMZRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-20-21(2)34(19-22-10-12-24(13-11-22)27-8-3-4-9-30(27)39(32,37)38)29-15-14-25(17-28(20)29)31(36)33-18-23-6-5-7-26(35)16-23/h3-17,35H,18-19H2,1-2H3,(H,33,36)(H2,32,37,38).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide?
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 174231881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).