(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

C20H16Cl2N2O4 — CID 173362074

IUPAC(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C=O)[nH]c3cc(Cl)cc(Cl)c23)cc1OC
InChIInChI=1S/C20H16Cl2N2O4/c1-27-17-5-3-12(9-18(17)28-2)23-19(26)6-4-13-16(10-25)24-15-8-11(21)7-14(22)20(13)15/h3-10,24H,1-2H3,(H,23,26)/b6-4+
InChIKeyWXDGAENJSZOZTF-GQCTYLIASA-N
MW419.26 g/mol
LogP4.96
Rot. Bonds6

About (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 173362074) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID173362074
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C=O)[nH]c3cc(Cl)cc(Cl)c23)cc1OC
InChIInChI=1S/C20H16Cl2N2O4/c1-27-17-5-3-12(9-18(17)28-2)23-19(26)6-4-13-16(10-25)24-15-8-11(21)7-14(22)20(13)15/h3-10,24H,1-2H3,(H,23,26)/b6-4+
InChIKeyWXDGAENJSZOZTF-GQCTYLIASA-N
XLogP4.96
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23679844
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 38083520
(E)-3-(3-chloro-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 51057386

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 173362074) is (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2c(C=O)[nH]c3cc(Cl)cc(Cl)c23)cc1OC.
What is the InChIKey of (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is WXDGAENJSZOZTF-GQCTYLIASA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-27-17-5-3-12(9-18(17)28-2)23-19(26)6-4-13-16(10-25)24-15-8-11(21)7-14(22)20(13)15/h3-10,24H,1-2H3,(H,23,26)/b6-4+.
What are the key properties of (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 419.26 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 173362074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).