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

C37H38N2O4 — CID 126512523

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

2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 126512523) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 126512523
• Molecular Formula: C37H38N2O4
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)c12
• InChI: InChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-14-16-28(17-15-26)30-10-7-8-11-31(30)36(41)42)33-13-9-12-32(34(23)33)35(40)38-24(2)27-18-20-29(21-19-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1
• InChIKey: YCBKBAZPDVSVQT-DEOSSOPVSA-N
• XLogP: 8.34
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 126512523) is 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)c12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is YCBKBAZPDVSVQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-14-16-28(17-15-26)30-10-7-8-11-31(30)36(41)42)33-13-9-12-32(34(23)33)35(40)38-24(2)27-18-20-29(21-19-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1.

What are the key properties of 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 574.72 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-4-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 126512523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).