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

C38H40N2O3 — CID 53389244

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(C)C)cc12
InChIInChI=1S/C38H40N2O3/c1-23(2)29-10-9-11-30(20-29)36(24(3)4)39-37(41)31-18-19-35-34(21-31)25(5)26(6)40(35)22-27-14-16-28(17-15-27)32-12-7-8-13-33(32)38(42)43/h7-21,23-24,36H,22H2,1-6H3,(H,39,41)(H,42,43)/t36-/m0/s1
InChIKeyQJJCBPOUUSUGAD-BHVANESWSA-N
MW572.75 g/mol
LogP8.92
Rot. Bonds9

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

2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389244) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389244
Molecular FormulaC38H40N2O3
Molecular Weight572.75 g/mol
Exact Mass572.30
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(C)C)cc12
InChIInChI=1S/C38H40N2O3/c1-23(2)29-10-9-11-30(20-29)36(24(3)4)39-37(41)31-18-19-35-34(21-31)25(5)26(6)40(35)22-27-14-16-28(17-15-27)32-12-7-8-13-33(32)38(42)43/h7-21,23-24,36H,22H2,1-6H3,(H,39,41)(H,42,43)/t36-/m0/s1
InChIKeyQJJCBPOUUSUGAD-BHVANESWSA-N
XLogP8.92
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.92
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-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53389244) is 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(C)C)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QJJCBPOUUSUGAD-BHVANESWSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-23(2)29-10-9-11-30(20-29)36(24(3)4)39-37(41)31-18-19-35-34(21-31)25(5)26(6)40(35)22-27-14-16-28(17-15-27)32-12-7-8-13-33(32)38(42)43/h7-21,23-24,36H,22H2,1-6H3,(H,39,41)(H,42,43)/t36-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-2-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 572.75 g/mol, XLogP of 8.92, 9 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-methyl-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).