3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide

C32H36N4O2 — CID 158666863

About 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide

3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide (PubChem CID 158666863) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
• PubChem CID: 158666863
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
• SMILES: Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)NCCN4CCCC4)ccc23)c2ccccc2)cc1
• InChI: InChI=1S/C32H36N4O2/c1-23-9-11-24(12-10-23)15-16-33-30(25-7-3-2-4-8-25)31(37)28-22-35-29-21-26(13-14-27(28)29)32(38)34-17-20-36-18-5-6-19-36/h2-4,7-14,21-22,30,33,35H,5-6,15-20H2,1H3,(H,34,38)/t30-/m1/s1
• InChIKey: YJPKEBAQMWRECZ-SSEXGKCCSA-N
• XLogP: 5.06
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide?

The IUPAC name of 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide (CID 158666863) is 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide.

What is the SMILES notation for 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide?

The canonical SMILES for 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide is Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)NCCN4CCCC4)ccc23)c2ccccc2)cc1.

What is the InChIKey of 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide?

The InChIKey is YJPKEBAQMWRECZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-23-9-11-24(12-10-23)15-16-33-30(25-7-3-2-4-8-25)31(37)28-22-35-29-21-26(13-14-27(28)29)32(38)34-17-20-36-18-5-6-19-36/h2-4,7-14,21-22,30,33,35H,5-6,15-20H2,1H3,(H,34,38)/t30-/m1/s1.

What are the key properties of 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide?

3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 158666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).