2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide

C22H17N3O — CID 797806

IUPAC2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C22H17N3O/c1-3-11-25-15-18(20-9-4-5-10-21(20)25)13-17(14-23)22(26)24-19-8-6-7-16(2)12-19/h1,4-10,12-13,15H,11H2,2H3,(H,24,26)
InChIKeyZSAIRMDEXANGCZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.13
Rot. Bonds4

About 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide

2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (PubChem CID 797806) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
PubChem CID797806
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C22H17N3O/c1-3-11-25-15-18(20-9-4-5-10-21(20)25)13-17(14-23)22(26)24-19-8-6-7-16(2)12-19/h1,4-10,12-13,15H,11H2,2H3,(H,24,26)
InChIKeyZSAIRMDEXANGCZ-UHFFFAOYSA-N
XLogP4.13
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 2883347
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (CID 797806) is 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is C#CCn1cc(C=C(C#N)C(=O)Nc2cccc(C)c2)c2ccccc21.
What is the InChIKey of 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The InChIKey is ZSAIRMDEXANGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-3-11-25-15-18(20-9-4-5-10-21(20)25)13-17(14-23)22(26)24-19-8-6-7-16(2)12-19/h1,4-10,12-13,15H,11H2,2H3,(H,24,26).
What are the key properties of 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide has a molecular weight of 339.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 797806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).