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

C42H40N2O3 — CID 53481933

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C42H40N2O3/c1-27(2)33-13-10-14-34(24-33)39(23-30-11-6-5-7-12-30)43-41(45)35-21-22-40-38(25-35)28(3)29(4)44(40)26-31-17-19-32(20-18-31)36-15-8-9-16-37(36)42(46)47/h5-22,24-25,27,39H,23,26H2,1-4H3,(H,43,45)(H,46,47)/t39-/m0/s1
InChIKeyQHPCWVZZRZXAAW-KDXMTYKHSA-N
MW620.79 g/mol
LogP9.51
Rot. Bonds10

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

2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53481933) has the molecular formula C42H40N2O3 and a molecular weight of 620.79 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53481933
Molecular FormulaC42H40N2O3
Molecular Weight620.79 g/mol
Exact Mass620.30
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C42H40N2O3/c1-27(2)33-13-10-14-34(24-33)39(23-30-11-6-5-7-12-30)43-41(45)35-21-22-40-38(25-35)28(3)29(4)44(40)26-31-17-19-32(20-18-31)36-15-8-9-16-37(36)42(46)47/h5-22,24-25,27,39H,23,26H2,1-4H3,(H,43,45)(H,46,47)/t39-/m0/s1
InChIKeyQHPCWVZZRZXAAW-KDXMTYKHSA-N
XLogP9.51
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 59.51
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)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53481933) is 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QHPCWVZZRZXAAW-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H40N2O3/c1-27(2)33-13-10-14-34(24-33)39(23-30-11-6-5-7-12-30)43-41(45)35-21-22-40-38(25-35)28(3)29(4)44(40)26-31-17-19-32(20-18-31)36-15-8-9-16-37(36)42(46)47/h5-22,24-25,27,39H,23,26H2,1-4H3,(H,43,45)(H,46,47)/t39-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 620.79 g/mol, XLogP of 9.51, 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)-2-phenyl-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53481933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).