1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

C37H32Cl2N6O3 — CID 71145045

About 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 71145045) has the molecular formula C37H32Cl2N6O3 and a molecular weight of 679.61 g/mol. Its IUPAC name is 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 71145045
• Molecular Formula: C37H32Cl2N6O3
• Molecular Weight: 679.61 g/mol
• Exact Mass: 678.19
• IUPAC Name: 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(C(=O)O)CC2)[nH]c2cc(Cl)ccc12
• InChI: InChI=1S/C37H32Cl2N6O3/c1-22(23-9-11-26(38)12-10-23)45-21-41-32(24-6-3-2-4-7-24)34(45)31-28-14-13-27(39)20-30(28)42-33(31)36(46)43-29-8-5-17-40-35(29)44-18-15-25(16-19-44)37(47)48/h2-14,17,20-22,25,42H,15-16,18-19H2,1H3,(H,43,46)(H,47,48)/t22-/m0/s1
• InChIKey: MEEQSUWUBNUUIV-QFIPXVFZSA-N
• XLogP: 8.56
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (CID 71145045) is 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(C(=O)O)CC2)[nH]c2cc(Cl)ccc12.

What is the InChIKey of 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is MEEQSUWUBNUUIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H32Cl2N6O3/c1-22(23-9-11-26(38)12-10-23)45-21-41-32(24-6-3-2-4-7-24)34(45)31-28-14-13-27(39)20-30(28)42-33(31)36(46)43-29-8-5-17-40-35(29)44-18-15-25(16-19-44)37(47)48/h2-14,17,20-22,25,42H,15-16,18-19H2,1H3,(H,43,46)(H,47,48)/t22-/m0/s1.

What are the key properties of 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 679.61 g/mol, XLogP of 8.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71145045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).