3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate

C20H16Cl2F2N2O3 — CID 174363439

IUPAC3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate
SMILESCCOC=O.O=C(C=Cc1c[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F
InChIInChI=1S/C17H10Cl2F2N2O.C3H6O2/c18-10-5-12(19)17-9(8-22-15(17)6-10)1-4-16(24)23-14-3-2-11(20)7-13(14)21;1-2-5-3-4/h1-8,22H,(H,23,24);3H,2H2,1H3
InChIKeyYMPINKSKVJACRO-UHFFFAOYSA-N
MW441.26 g/mol
LogP5.58
Rot. Bonds5

About 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate

3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate (PubChem CID 174363439) has the molecular formula C20H16Cl2F2N2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate.

Molecular Properties

Compound Name3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate
PubChem CID174363439
Molecular FormulaC20H16Cl2F2N2O3
Molecular Weight441.26 g/mol
Exact Mass440.05
IUPAC Name3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate
SMILESCCOC=O.O=C(C=Cc1c[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F
InChIInChI=1S/C17H10Cl2F2N2O.C3H6O2/c18-10-5-12(19)17-9(8-22-15(17)6-10)1-4-16(24)23-14-3-2-11(20)7-13(14)21;1-2-5-3-4/h1-8,22H,(H,23,24);3H,2H2,1H3
InChIKeyYMPINKSKVJACRO-UHFFFAOYSA-N
XLogP5.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 174363440
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
(E)-N-(2,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110426751
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
N-(4-bromo-2-fluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 75997090
(E)-3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700919
3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700917
(E)-N-(2,4-difluorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126413661
(E)-3-(2,4-dichlorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 872620
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate?
The IUPAC name of 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate (CID 174363439) is 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate.
What is the SMILES notation for 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate?
The canonical SMILES for 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate is CCOC=O.O=C(C=Cc1c[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate?
The InChIKey is YMPINKSKVJACRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N2O.C3H6O2/c18-10-5-12(19)17-9(8-22-15(17)6-10)1-4-16(24)23-14-3-2-11(20)7-13(14)21;1-2-5-3-4/h1-8,22H,(H,23,24);3H,2H2,1H3.
What are the key properties of 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate?
3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate has a molecular weight of 441.26 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate is sourced from PubChem (CID 174363439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).