1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

C29H37ClN4O — CID 94083872

About 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 94083872) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 94083872
• Molecular Formula: C29H37ClN4O
• Molecular Weight: 493.10 g/mol
• Exact Mass: 492.27
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C29H37ClN4O/c1-2-33-14-6-10-26(33)19-31-29(35)23-12-15-32(16-13-23)21-27-18-24-8-3-4-11-28(24)34(27)20-22-7-5-9-25(30)17-22/h3-5,7-9,11,17-18,23,26H,2,6,10,12-16,19-21H2,1H3,(H,31,35)/t26-/m1/s1
• InChIKey: WJUGMOCEZLHVBW-AREMUKBSSA-N
• XLogP: 5.16
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.10
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (CID 94083872) is 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is CCN1CCC[C@@H]1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1.

What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?

The InChIKey is WJUGMOCEZLHVBW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37ClN4O/c1-2-33-14-6-10-26(33)19-31-29(35)23-12-15-32(16-13-23)21-27-18-24-8-3-4-11-28(24)34(27)20-22-7-5-9-25(30)17-22/h3-5,7-9,11,17-18,23,26H,2,6,10,12-16,19-21H2,1H3,(H,31,35)/t26-/m1/s1.

What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?

1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 493.10 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 94083872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).