N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide

C37H38N6O2 — CID 67702365

About N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide

N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 67702365) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 67702365
• Molecular Formula: C37H38N6O2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.31
• IUPAC Name: N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide
• SMILES: CC(=O)N(Cc1ccccc1C)C[C@@H](Cc1c[nH]c2ccccc12)N(C(C)=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
• InChI: InChI=1S/C37H38N6O2/c1-25-8-4-5-9-30(25)23-41(26(2)44)24-32(19-31-21-39-36-11-7-6-10-33(31)36)43(27(3)45)42-16-14-29(15-17-42)35-22-40-37-13-12-28(20-38)18-34(35)37/h4-14,18,21-22,32,39-40H,15-17,19,23-24H2,1-3H3/t32-/m1/s1
• InChIKey: REMSBRNPTJCSKW-JGCGQSQUSA-N
• XLogP: 6.34
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide?

The IUPAC name of N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide (CID 67702365) is N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide.

What is the SMILES notation for N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide?

The canonical SMILES for N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide is CC(=O)N(Cc1ccccc1C)C[C@@H](Cc1c[nH]c2ccccc12)N(C(C)=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.

What is the InChIKey of N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide?

The InChIKey is REMSBRNPTJCSKW-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-25-8-4-5-9-30(25)23-41(26(2)44)24-32(19-31-21-39-36-11-7-6-10-33(31)36)43(27(3)45)42-16-14-29(15-17-42)35-22-40-37-13-12-28(20-38)18-34(35)37/h4-14,18,21-22,32,39-40H,15-17,19,23-24H2,1-3H3/t32-/m1/s1.

What are the key properties of N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide?

N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 598.75 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[acetyl-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 67702365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).