(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

C25H19ClN4O3 — CID 1140614

IUPAC(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4O3/c26-19-7-9-20(10-8-19)29-25(32)17(13-27)12-18-15-30(23-6-2-1-5-22(18)23)16-24(31)28-14-21-4-3-11-33-21/h1-12,15H,14,16H2,(H,28,31)(H,29,32)/b17-12+
InChIKeyNGIFMDMRGVVPLH-SFQUDFHCSA-N
MW458.91 g/mol
LogP4.75
Rot. Bonds7

About (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (PubChem CID 1140614) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
PubChem CID1140614
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4O3/c26-19-7-9-20(10-8-19)29-25(32)17(13-27)12-18-15-30(23-6-2-1-5-22(18)23)16-24(31)28-14-21-4-3-11-33-21/h1-12,15H,14,16H2,(H,28,31)(H,29,32)/b17-12+
InChIKeyNGIFMDMRGVVPLH-SFQUDFHCSA-N
XLogP4.75
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3143635
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(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
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (CID 1140614) is (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is N#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The InChIKey is NGIFMDMRGVVPLH-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c26-19-7-9-20(10-8-19)29-25(32)17(13-27)12-18-15-30(23-6-2-1-5-22(18)23)16-24(31)28-14-21-4-3-11-33-21/h1-12,15H,14,16H2,(H,28,31)(H,29,32)/b17-12+.
What are the key properties of (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide has a molecular weight of 458.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 1140614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).