(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

C27H24N4O3 — CID 1140643

IUPAC(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIInChI=1S/C27H24N4O3/c1-18-9-10-19(2)24(12-18)30-27(33)20(14-28)13-21-16-31(25-8-4-3-7-23(21)25)17-26(32)29-15-22-6-5-11-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
InChIKeyNGBVGMMLMUIRFC-DEDYPNTBSA-N
MW452.51 g/mol
LogP4.71
Rot. Bonds7

About (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (PubChem CID 1140643) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
PubChem CID1140643
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIInChI=1S/C27H24N4O3/c1-18-9-10-19(2)24(12-18)30-27(33)20(14-28)13-21-16-31(25-8-4-3-7-23(21)25)17-26(32)29-15-22-6-5-11-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
InChIKeyNGBVGMMLMUIRFC-DEDYPNTBSA-N
XLogP4.71
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (CID 1140643) is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1.
What is the InChIKey of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The InChIKey is NGBVGMMLMUIRFC-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-9-10-19(2)24(12-18)30-27(33)20(14-28)13-21-16-31(25-8-4-3-7-23(21)25)17-26(32)29-15-22-6-5-11-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+.
What are the key properties of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide has a molecular weight of 452.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 1140643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).