2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide

C34H31ClN6O2 — CID 67670221

IUPAC2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccccc1Cl)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1
InChIInChI=1S/C34H31ClN6O2/c1-22(42)40-34(41-15-7-2-8-16-41,33(43)39-19-24-9-3-5-11-29(24)35)32(27-20-37-30-12-6-4-10-25(27)30)28-21-38-31-14-13-23(18-36)17-26(28)31/h2-7,9-14,17,20-21,32,37-38H,8,15-16,19H2,1H3,(H,39,43)(H,40,42)
InChIKeyCBUFEMKIJFYPTA-UHFFFAOYSA-N
MW591.12 g/mol
LogP5.72
Rot. Bonds8

About 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide

2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 67670221) has the molecular formula C34H31ClN6O2 and a molecular weight of 591.12 g/mol. Its IUPAC name is 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID67670221
Molecular FormulaC34H31ClN6O2
Molecular Weight591.12 g/mol
Exact Mass590.22
IUPAC Name2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccccc1Cl)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1
InChIInChI=1S/C34H31ClN6O2/c1-22(42)40-34(41-15-7-2-8-16-41,33(43)39-19-24-9-3-5-11-29(24)35)32(27-20-37-30-12-6-4-10-25(27)30)28-21-38-31-14-13-23(18-36)17-26(28)31/h2-7,9-14,17,20-21,32,37-38H,8,15-16,19H2,1H3,(H,39,43)(H,40,42)
InChIKeyCBUFEMKIJFYPTA-UHFFFAOYSA-N
XLogP5.72
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.12
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide (CID 67670221) is 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(C(=O)NCc1ccccc1Cl)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1.
What is the InChIKey of 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is CBUFEMKIJFYPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN6O2/c1-22(42)40-34(41-15-7-2-8-16-41,33(43)39-19-24-9-3-5-11-29(24)35)32(27-20-37-30-12-6-4-10-25(27)30)28-21-38-31-14-13-23(18-36)17-26(28)31/h2-7,9-14,17,20-21,32,37-38H,8,15-16,19H2,1H3,(H,39,43)(H,40,42).
What are the key properties of 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 591.12 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2-chlorophenyl)methyl]-3-(5-cyano-1H-indol-3-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 67670221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).