2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate

C20H14N3O3- — CID 7328638

IUPAC2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESN#C/C(=C\c1cn(CC(=O)[O-])c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/p-1/b14-10+
InChIKeyFNCNQQRAGRUAGW-GXDHUFHOSA-M
MW344.35 g/mol
LogP1.94
Rot. Bonds5

About 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate

2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate (PubChem CID 7328638) has the molecular formula C20H14N3O3- and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
PubChem CID7328638
Molecular FormulaC20H14N3O3-
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESN#C/C(=C\c1cn(CC(=O)[O-])c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/p-1/b14-10+
InChIKeyFNCNQQRAGRUAGW-GXDHUFHOSA-M
XLogP1.94
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The IUPAC name of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate (CID 7328638) is 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate is N#C/C(=C\c1cn(CC(=O)[O-])c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The InChIKey is FNCNQQRAGRUAGW-GXDHUFHOSA-M. The full InChI is InChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/p-1/b14-10+.
What are the key properties of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate has a molecular weight of 344.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 7328638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).