ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate

C20H16Cl2N2O4 — CID 70276506

IUPACethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3ccccc3)c(NC(=O)CCl)c12
InChIInChI=1S/C20H16Cl2N2O4/c1-2-28-20(27)13-8-12(22)9-14-16(13)17(24-15(25)10-21)18(23-14)19(26)11-6-4-3-5-7-11/h3-9,23H,2,10H2,1H3,(H,24,25)
InChIKeyBUWDVPYFWLLUIF-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate

ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate (PubChem CID 70276506) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
PubChem CID70276506
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Nameethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3ccccc3)c(NC(=O)CCl)c12
InChIInChI=1S/C20H16Cl2N2O4/c1-2-28-20(27)13-8-12(22)9-14-16(13)17(24-15(25)10-21)18(23-14)19(26)11-6-4-3-5-7-11/h3-9,23H,2,10H2,1H3,(H,24,25)
InChIKeyBUWDVPYFWLLUIF-UHFFFAOYSA-N
XLogP4.41
TPSA88.26 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 ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265
ethyl 3-amino-6-chloro-2-(pyridine-3-carbonyl)-1H-indole-4-carboxylate
CID 70281553
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-3-oxobutanamide
CID 18368229
ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
CID 18630131
ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
CID 70280022
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-2-phenylmethoxyacetamide
CID 18368072
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-2,2,2-trichloroacetamide
CID 18368099
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
diethyl 2-acetyloxy-2-(2-benzoyl-4-chloro-1H-indol-3-yl)propanedioate
CID 23003601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate?
The IUPAC name of ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate (CID 70276506) is ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate is CCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3ccccc3)c(NC(=O)CCl)c12.
What is the InChIKey of ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate?
The InChIKey is BUWDVPYFWLLUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-2-28-20(27)13-8-12(22)9-14-16(13)17(24-15(25)10-21)18(23-14)19(26)11-6-4-3-5-7-11/h3-9,23H,2,10H2,1H3,(H,24,25).
What are the key properties of ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate?
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate is sourced from PubChem (CID 70276506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).