(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide

C26H20ClN3O — CID 15991157

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCc1cccc(Cn2cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)c3ccccc32)c1
InChIInChI=1S/C26H20ClN3O/c1-18-6-4-7-19(12-18)16-30-17-21(24-10-2-3-11-25(24)30)13-20(15-28)26(31)29-23-9-5-8-22(27)14-23/h2-14,17H,16H2,1H3,(H,29,31)/b20-13-
InChIKeyLHDJTQACUSWLTB-MOSHPQCFSA-N
MW425.92 g/mol
LogP6.20
Rot. Bonds5

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 15991157) has the molecular formula C26H20ClN3O and a molecular weight of 425.92 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID15991157
Molecular FormulaC26H20ClN3O
Molecular Weight425.92 g/mol
Exact Mass425.13
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCc1cccc(Cn2cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)c3ccccc32)c1
InChIInChI=1S/C26H20ClN3O/c1-18-6-4-7-19(12-18)16-30-17-21(24-10-2-3-11-25(24)30)13-20(15-28)26(31)29-23-9-5-8-22(27)14-23/h2-14,17H,16H2,1H3,(H,29,31)/b20-13-
InChIKeyLHDJTQACUSWLTB-MOSHPQCFSA-N
XLogP6.20
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide (CID 15991157) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is Cc1cccc(Cn2cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)c3ccccc32)c1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is LHDJTQACUSWLTB-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H20ClN3O/c1-18-6-4-7-19(12-18)16-30-17-21(24-10-2-3-11-25(24)30)13-20(15-28)26(31)29-23-9-5-8-22(27)14-23/h2-14,17H,16H2,1H3,(H,29,31)/b20-13-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 15991157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).