2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C34H32N4O3 — CID 71109561

About 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71109561) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71109561
• Molecular Formula: C34H32N4O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cnc4c(c3)CCN4)cc12
• InChI: InChI=1S/C34H32N4O3/c1-20-22(3)38(19-23-8-10-24(11-9-23)28-6-4-5-7-29(28)34(40)41)31-13-12-26(17-30(20)31)33(39)37-21(2)27-16-25-14-15-35-32(25)36-18-27/h4-13,16-18,21H,14-15,19H2,1-3H3,(H,35,36)(H,37,39)(H,40,41)/t21-/m0/s1
• InChIKey: JQIUCWNEYSVKCT-NRFANRHFSA-N
• XLogP: 6.53
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71109561) is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cnc4c(c3)CCN4)cc12.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is JQIUCWNEYSVKCT-NRFANRHFSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-20-22(3)38(19-23-8-10-24(11-9-23)28-6-4-5-7-29(28)34(40)41)31-13-12-26(17-30(20)31)33(39)37-21(2)27-16-25-14-15-35-32(25)36-18-27/h4-13,16-18,21H,14-15,19H2,1-3H3,(H,35,36)(H,37,39)(H,40,41)/t21-/m0/s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.66 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71109561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).