N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

C19H14ClN3O — CID 3838456

IUPACN-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H14ClN3O/c1-23-12-14(17-4-2-3-5-18(17)23)10-13(11-21)19(24)22-16-8-6-15(20)7-9-16/h2-10,12H,1H3,(H,22,24)
InChIKeyJBENCNSERKJEFG-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.38
Rot. Bonds3

About N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (PubChem CID 3838456) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
PubChem CID3838456
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
SMILESCn1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H14ClN3O/c1-23-12-14(17-4-2-3-5-18(17)23)10-13(11-21)19(24)22-16-8-6-15(20)7-9-16/h2-10,12H,1H3,(H,22,24)
InChIKeyJBENCNSERKJEFG-UHFFFAOYSA-N
XLogP4.38
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.38
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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Related Compounds

(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(1-methylindol-3-yl)prop-2-enamide
CID 729710
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 1366456
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 4128330
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 1140614
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide (CID 3838456) is N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is Cn1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
The InChIKey is JBENCNSERKJEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c1-23-12-14(17-4-2-3-5-18(17)23)10-13(11-21)19(24)22-16-8-6-15(20)7-9-16/h2-10,12H,1H3,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide has a molecular weight of 335.79 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 3838456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).