2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C32H28N2O3 — CID 51049643

IUPAC2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccccc2C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(22-10-4-3-5-11-22)33-31(35)24-16-17-30-23(20-24)18-19-34(30)21-25-12-6-7-13-26(25)27-14-8-9-15-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyMWVHPSPXFVCRAD-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.94
Rot. Bonds8

About 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 51049643) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID51049643
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccccc2C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(22-10-4-3-5-11-22)33-31(35)24-16-17-30-23(20-24)18-19-34(30)21-25-12-6-7-13-26(25)27-14-8-9-15-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyMWVHPSPXFVCRAD-UHFFFAOYSA-N
XLogP6.94
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

carbon dioxide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158798543
tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71074414
1-benzoyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075681
3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
CID 71090301
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
1-naphthalen-1-ylsulfonyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075876
1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
CID 160692287
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
CID 63748946
3-hydroxy-N-(1-phenylpropyl)benzamide
CID 55057527
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 51049643) is 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccccc2C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MWVHPSPXFVCRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-2-29(22-10-4-3-5-11-22)33-31(35)24-16-17-30-23(20-24)18-19-34(30)21-25-12-6-7-13-26(25)27-14-8-9-15-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 51049643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).