3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C21H17ClN4O2 — CID 4679744

IUPAC3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C21H17ClN4O2/c1-13-17(22)6-4-7-18(13)25-21(28)14(10-23)9-15-11-26(12-20(24)27)19-8-3-2-5-16(15)19/h2-9,11H,12H2,1H3,(H2,24,27)(H,25,28)
InChIKeyRWIGNKARVLVHCB-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.63
Rot. Bonds5

About 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 4679744) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID4679744
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C21H17ClN4O2/c1-13-17(22)6-4-7-18(13)25-21(28)14(10-23)9-15-11-26(12-20(24)27)19-8-3-2-5-16(15)19/h2-9,11H,12H2,1H3,(H2,24,27)(H,25,28)
InChIKeyRWIGNKARVLVHCB-UHFFFAOYSA-N
XLogP3.63
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215
(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 1279041
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21234325

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 4679744) is 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cn(CC(N)=O)c2ccccc12.
What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is RWIGNKARVLVHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-13-17(22)6-4-7-18(13)25-21(28)14(10-23)9-15-11-26(12-20(24)27)19-8-3-2-5-16(15)19/h2-9,11H,12H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 392.85 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4679744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).