ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate

C20H17Cl2FN2O3 — CID 21460746

IUPACethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1N(C)CC(=O)c1ccccc1F
InChIInChI=1S/C20H17Cl2FN2O3/c1-3-28-20(27)18-19(17-13(22)8-11(21)9-15(17)24-18)25(2)10-16(26)12-6-4-5-7-14(12)23/h4-9,24H,3,10H2,1-2H3
InChIKeyBJSIHBCDRRDDIR-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.11
Rot. Bonds6

About ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate

ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate (PubChem CID 21460746) has the molecular formula C20H17Cl2FN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
PubChem CID21460746
Molecular FormulaC20H17Cl2FN2O3
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Nameethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1N(C)CC(=O)c1ccccc1F
InChIInChI=1S/C20H17Cl2FN2O3/c1-3-28-20(27)18-19(17-13(22)8-11(21)9-15(17)24-18)25(2)10-16(26)12-6-4-5-7-14(12)23/h4-9,24H,3,10H2,1-2H3
InChIKeyBJSIHBCDRRDDIR-UHFFFAOYSA-N
XLogP5.11
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
CID 22407054
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091713
ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate
CID 142627136

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate (CID 21460746) is ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1N(C)CC(=O)c1ccccc1F.
What is the InChIKey of ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate?
The InChIKey is BJSIHBCDRRDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3/c1-3-28-20(27)18-19(17-13(22)8-11(21)9-15(17)24-18)25(2)10-16(26)12-6-4-5-7-14(12)23/h4-9,24H,3,10H2,1-2H3.
What are the key properties of ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate?
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 21460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).