(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide

C25H19ClN4O — CID 135781270

IUPAC(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(NCc1ccc(Cl)cc1)/C(=C/c1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H19ClN4O/c26-18-11-9-16(10-12-18)14-28-25(31)20(24-29-22-7-3-4-8-23(22)30-24)13-17-15-27-21-6-2-1-5-19(17)21/h1-13,15,27H,14H2,(H,28,31)(H,29,30)/b20-13+
InChIKeyRAOSHMQWEAFXFE-DEDYPNTBSA-N
MW426.91 g/mol
LogP5.55
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 135781270) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID135781270
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(NCc1ccc(Cl)cc1)/C(=C/c1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H19ClN4O/c26-18-11-9-16(10-12-18)14-28-25(31)20(24-29-22-7-3-4-8-23(22)30-24)13-17-15-27-21-6-2-1-5-19(17)21/h1-13,15,27H,14H2,(H,28,31)(H,29,30)/b20-13+
InChIKeyRAOSHMQWEAFXFE-DEDYPNTBSA-N
XLogP5.55
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 135781270) is (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide is O=C(NCc1ccc(Cl)cc1)/C(=C/c1c[nH]c2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is RAOSHMQWEAFXFE-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H19ClN4O/c26-18-11-9-16(10-12-18)14-28-25(31)20(24-29-22-7-3-4-8-23(22)30-24)13-17-15-27-21-6-2-1-5-19(17)21/h1-13,15,27H,14H2,(H,28,31)(H,29,30)/b20-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 426.91 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 135781270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).