2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide

C34H30Cl2N6O2 — CID 67664185

IUPAC2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1
InChIInChI=1S/C34H30Cl2N6O2/c1-21(43)41-34(42-13-5-2-6-14-42,33(44)40-18-23-9-11-28(35)29(36)16-23)32(26-19-38-30-8-4-3-7-24(26)30)27-20-39-31-12-10-22(17-37)15-25(27)31/h2-5,7-12,15-16,19-20,32,38-39H,6,13-14,18H2,1H3,(H,40,44)(H,41,43)
InChIKeyRBGVHSHGARXPGB-UHFFFAOYSA-N
MW625.56 g/mol
LogP6.37
Rot. Bonds8

About 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide

2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 67664185) has the molecular formula C34H30Cl2N6O2 and a molecular weight of 625.56 g/mol. Its IUPAC name is 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID67664185
Molecular FormulaC34H30Cl2N6O2
Molecular Weight625.56 g/mol
Exact Mass624.18
IUPAC Name2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1
InChIInChI=1S/C34H30Cl2N6O2/c1-21(43)41-34(42-13-5-2-6-14-42,33(44)40-18-23-9-11-28(35)29(36)16-23)32(26-19-38-30-8-4-3-7-24(26)30)27-20-39-31-12-10-22(17-37)15-25(27)31/h2-5,7-12,15-16,19-20,32,38-39H,6,13-14,18H2,1H3,(H,40,44)(H,41,43)
InChIKeyRBGVHSHGARXPGB-UHFFFAOYSA-N
XLogP6.37
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 56.37
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-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide (CID 67664185) is 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(C(=O)NCc1ccc(Cl)c(Cl)c1)(C(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C#N)cc12)N1CC=CCC1.
What is the InChIKey of 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is RBGVHSHGARXPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6O2/c1-21(43)41-34(42-13-5-2-6-14-42,33(44)40-18-23-9-11-28(35)29(36)16-23)32(26-19-38-30-8-4-3-7-24(26)30)27-20-39-31-12-10-22(17-37)15-25(27)31/h2-5,7-12,15-16,19-20,32,38-39H,6,13-14,18H2,1H3,(H,40,44)(H,41,43).
What are the key properties of 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide?
2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 625.56 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-cyano-1H-indol-3-yl)-N-[(3,4-dichlorophenyl)methyl]-2-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 67664185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).