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

C36H34Cl2N6O2 — CID 57043308

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

N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 57043308) has the molecular formula C36H34Cl2N6O2 and a molecular weight of 653.61 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 57043308
• Molecular Formula: C36H34Cl2N6O2
• Molecular Weight: 653.61 g/mol
• Exact Mass: 652.21
• IUPAC Name: N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
• InChI: InChI=1S/C36H34Cl2N6O2/c1-23(45)44(20-25-6-8-32(37)33(38)15-25)21-28(16-27-18-40-34-5-3-2-4-29(27)34)42-36(46)22-43-12-10-26(11-13-43)31-19-41-35-9-7-24(17-39)14-30(31)35/h2-10,14-15,18-19,28,40-41H,11-13,16,20-22H2,1H3,(H,42,46)/t28-/m1/s1
• InChIKey: FANFSADPPHLKKE-MUUNZHRXSA-N
• XLogP: 6.69
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 57043308) is N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

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

The canonical SMILES for N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.

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

The InChIKey is FANFSADPPHLKKE-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H34Cl2N6O2/c1-23(45)44(20-25-6-8-32(37)33(38)15-25)21-28(16-27-18-40-34-5-3-2-4-29(27)34)42-36(46)22-43-12-10-26(11-13-43)31-19-41-35-9-7-24(17-39)14-30(31)35/h2-10,14-15,18-19,28,40-41H,11-13,16,20-22H2,1H3,(H,42,46)/t28-/m1/s1.

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

N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 653.61 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-cyano-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 57043308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).