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

C21H14ClN3O — CID 1070409

IUPAC(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H14ClN3O/c1-2-11-25-14-16(19-5-3-4-6-20(19)25)12-15(13-23)21(26)24-18-9-7-17(22)8-10-18/h1,3-10,12,14H,11H2,(H,24,26)/b15-12+
InChIKeyKEJMXWAMYGJPBA-NTCAYCPXSA-N
MW359.82 g/mol
LogP4.47
Rot. Bonds4

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

(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (PubChem CID 1070409) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
PubChem CID1070409
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H14ClN3O/c1-2-11-25-14-16(19-5-3-4-6-20(19)25)12-15(13-23)21(26)24-18-9-7-17(22)8-10-18/h1,3-10,12,14H,11H2,(H,24,26)/b15-12+
InChIKeyKEJMXWAMYGJPBA-NTCAYCPXSA-N
XLogP4.47
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.47
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
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 1140614
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (CID 1070409) is (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is C#CCn1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The InChIKey is KEJMXWAMYGJPBA-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H14ClN3O/c1-2-11-25-14-16(19-5-3-4-6-20(19)25)12-15(13-23)21(26)24-18-9-7-17(22)8-10-18/h1,3-10,12,14H,11H2,(H,24,26)/b15-12+.
What are the key properties of (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide has a molecular weight of 359.82 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 1070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).