N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

C21H15ClN4O — CID 3670215

IUPACN-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
SMILESN#CCCn1cc(C=C(C#N)C(=O)Nc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H15ClN4O/c22-18-7-2-3-8-19(18)25-21(27)15(13-24)12-16-14-26(11-5-10-23)20-9-4-1-6-17(16)20/h1-4,6-9,12,14H,5,11H2,(H,25,27)
InChIKeyPUCJUCRCUGSRAS-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.75
Rot. Bonds5

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

N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (PubChem CID 3670215) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
PubChem CID3670215
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC NameN-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
SMILESN#CCCn1cc(C=C(C#N)C(=O)Nc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H15ClN4O/c22-18-7-2-3-8-19(18)25-21(27)15(13-24)12-16-14-26(11-5-10-23)20-9-4-1-6-17(16)20/h1-4,6-9,12,14H,5,11H2,(H,25,27)
InChIKeyPUCJUCRCUGSRAS-UHFFFAOYSA-N
XLogP4.75
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 1279041
3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4679744
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
CID 30234194
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(1-methylindol-3-yl)prop-2-enamide
CID 729710
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (CID 3670215) is N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is N#CCCn1cc(C=C(C#N)C(=O)Nc2ccccc2Cl)c2ccccc21.
What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The InChIKey is PUCJUCRCUGSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-18-7-2-3-8-19(18)25-21(27)15(13-24)12-16-14-26(11-5-10-23)20-9-4-1-6-17(16)20/h1-4,6-9,12,14H,5,11H2,(H,25,27).
What are the key properties of N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide has a molecular weight of 374.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3670215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).