2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C35H34N2O3 — CID 53481931

IUPAC2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12
InChIInChI=1S/C35H34N2O3/c1-22(2)28-9-7-8-26(18-28)20-36-34(38)29-16-17-33-32(19-29)23(3)24(4)37(33)21-25-12-14-27(15-13-25)30-10-5-6-11-31(30)35(39)40/h5-19,22H,20-21H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyLQAUHHSQKCNYRO-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.73
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53481931) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53481931
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12
InChIInChI=1S/C35H34N2O3/c1-22(2)28-9-7-8-26(18-28)20-36-34(38)29-16-17-33-32(19-29)23(3)24(4)37(33)21-25-12-14-27(15-13-25)30-10-5-6-11-31(30)35(39)40/h5-19,22H,20-21H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyLQAUHHSQKCNYRO-UHFFFAOYSA-N
XLogP7.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53481931) is 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LQAUHHSQKCNYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-22(2)28-9-7-8-26(18-28)20-36-34(38)29-16-17-33-32(19-29)23(3)24(4)37(33)21-25-12-14-27(15-13-25)30-10-5-6-11-31(30)35(39)40/h5-19,22H,20-21H2,1-4H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.67 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53481931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).