2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid

C36H36BrN3O3 — CID 71090030

About 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid

2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid (PubChem CID 71090030) has the molecular formula C36H36BrN3O3 and a molecular weight of 638.61 g/mol. Its IUPAC name is 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid
• PubChem CID: 71090030
• Molecular Formula: C36H36BrN3O3
• Molecular Weight: 638.61 g/mol
• Exact Mass: 637.19
• IUPAC Name: 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3cc(C(C)(C)C)ccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Br)cn3)cc12
• InChI: InChI=1S/C36H36BrN3O3/c1-21-23(3)40(33-16-11-26(17-30(21)33)34(41)39-22(2)32-15-13-28(37)19-38-32)20-24-7-9-25(10-8-24)31-18-27(36(4,5)6)12-14-29(31)35(42)43/h7-19,22H,20H2,1-6H3,(H,39,41)(H,42,43)
• InChIKey: VDJVZEXINQCESF-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?

The IUPAC name of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid (CID 71090030) is 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid.

What is the SMILES notation for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?

The canonical SMILES for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid is Cc1c(C)n(Cc2ccc(-c3cc(C(C)(C)C)ccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Br)cn3)cc12.

What is the InChIKey of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?

The InChIKey is VDJVZEXINQCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O3/c1-21-23(3)40(33-16-11-26(17-30(21)33)34(41)39-22(2)32-15-13-28(37)19-38-32)20-24-7-9-25(10-8-24)31-18-27(36(4,5)6)12-14-29(31)35(42)43/h7-19,22H,20H2,1-6H3,(H,39,41)(H,42,43).

What are the key properties of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?

2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid has a molecular weight of 638.61 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid is sourced from PubChem (CID 71090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).