2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid

C33H30N2O4 — CID 171467853

IUPAC2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N2O4/c1-2-6-27-19-26-18-25(32(37)34-20-23-7-5-8-28(36)17-23)15-16-31(26)35(27)21-22-11-13-24(14-12-22)29-9-3-4-10-30(29)33(38)39/h3-5,7-19,36H,2,6,20-21H2,1H3,(H,34,37)(H,38,39)
InChIKeyLUGCZJWNKLHQPY-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.64
Rot. Bonds9

About 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 171467853) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID171467853
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N2O4/c1-2-6-27-19-26-18-25(32(37)34-20-23-7-5-8-28(36)17-23)15-16-31(26)35(27)21-22-11-13-24(14-12-22)29-9-3-4-10-30(29)33(38)39/h3-5,7-19,36H,2,6,20-21H2,1H3,(H,34,37)(H,38,39)
InChIKeyLUGCZJWNKLHQPY-UHFFFAOYSA-N
XLogP6.64
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
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
[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
CID 171467852
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 174231899
2-fluoro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 20714672
2-[4-[(3-acetamido-6-butyl-4-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
CID 67870795
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid (CID 171467853) is 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid is CCCc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LUGCZJWNKLHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-2-6-27-19-26-18-25(32(37)34-20-23-7-5-8-28(36)17-23)15-16-31(26)35(27)21-22-11-13-24(14-12-22)29-9-3-4-10-30(29)33(38)39/h3-5,7-19,36H,2,6,20-21H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 518.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 171467853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).