[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate

C32H28N2O4 — CID 171467852

IUPAC[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3OC=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12
InChIInChI=1S/C32H28N2O4/c1-21-22(2)34(19-23-10-12-25(13-11-23)28-8-3-4-9-31(28)38-20-35)30-15-14-26(17-29(21)30)32(37)33-18-24-6-5-7-27(36)16-24/h3-17,20,36H,18-19H2,1-2H3,(H,33,37)
InChIKeyRRDMCJWOBIMQRU-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.14
Rot. Bonds8

About [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate

[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate (PubChem CID 171467852) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate.

Molecular Properties

Compound Name[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
PubChem CID171467852
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3OC=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12
InChIInChI=1S/C32H28N2O4/c1-21-22(2)34(19-23-10-12-25(13-11-23)28-8-3-4-9-31(28)38-20-35)30-15-14-26(17-29(21)30)32(37)33-18-24-6-5-7-27(36)16-24/h3-17,20,36H,18-19H2,1-2H3,(H,33,37)
InChIKeyRRDMCJWOBIMQRU-UHFFFAOYSA-N
XLogP6.14
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375
N-[(4-fluorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20876874
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
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-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide
CID 144948719

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate?
The IUPAC name of [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate (CID 171467852) is [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate.
What is the SMILES notation for [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate?
The canonical SMILES for [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate is Cc1c(C)n(Cc2ccc(-c3ccccc3OC=O)cc2)c2ccc(C(=O)NCc3cccc(O)c3)cc12.
What is the InChIKey of [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate?
The InChIKey is RRDMCJWOBIMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-21-22(2)34(19-23-10-12-25(13-11-23)28-8-3-4-9-31(28)38-20-35)30-15-14-26(17-29(21)30)32(37)33-18-24-6-5-7-27(36)16-24/h3-17,20,36H,18-19H2,1-2H3,(H,33,37).
What are the key properties of [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate?
[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate has a molecular weight of 504.59 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate is sourced from PubChem (CID 171467852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).