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

C39H42N2O3 — CID 53389252

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C39H42N2O3/c1-24(2)20-36(31-11-9-10-30(21-31)25(3)4)40-38(42)32-18-19-37-35(22-32)26(5)27(6)41(37)23-28-14-16-29(17-15-28)33-12-7-8-13-34(33)39(43)44/h7-19,21-22,24-25,36H,20,23H2,1-6H3,(H,40,42)(H,43,44)/t36-/m0/s1
InChIKeyKDBITMBUICXATG-BHVANESWSA-N
MW586.78 g/mol
LogP9.31
Rot. Bonds10

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

2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389252) has the molecular formula C39H42N2O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389252
Molecular FormulaC39H42N2O3
Molecular Weight586.78 g/mol
Exact Mass586.32
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C39H42N2O3/c1-24(2)20-36(31-11-9-10-30(21-31)25(3)4)40-38(42)32-18-19-37-35(22-32)26(5)27(6)41(37)23-28-14-16-29(17-15-28)33-12-7-8-13-34(33)39(43)44/h7-19,21-22,24-25,36H,20,23H2,1-6H3,(H,40,42)(H,43,44)/t36-/m0/s1
InChIKeyKDBITMBUICXATG-BHVANESWSA-N
XLogP9.31
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 59.31
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-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53389252) is 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KDBITMBUICXATG-BHVANESWSA-N. The full InChI is InChI=1S/C39H42N2O3/c1-24(2)20-36(31-11-9-10-30(21-31)25(3)4)40-38(42)32-18-19-37-35(22-32)26(5)27(6)41(37)23-28-14-16-29(17-15-28)33-12-7-8-13-34(33)39(43)44/h7-19,21-22,24-25,36H,20,23H2,1-6H3,(H,40,42)(H,43,44)/t36-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 586.78 g/mol, XLogP of 9.31, 10 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-[[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).