ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate

C20H16BrClN2O4 — CID 118140091

IUPACethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccccc2)c(NC(=O)CBr)c2cc(Cl)ccc21
InChIInChI=1S/C20H16BrClN2O4/c1-2-28-20(27)24-15-9-8-13(22)10-14(15)17(23-16(25)11-21)18(24)19(26)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyCGJKTCWNBNLCJG-UHFFFAOYSA-N
MW463.72 g/mol
LogP4.86
Rot. Bonds5

About ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate

ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate (PubChem CID 118140091) has the molecular formula C20H16BrClN2O4 and a molecular weight of 463.72 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
PubChem CID118140091
Molecular FormulaC20H16BrClN2O4
Molecular Weight463.72 g/mol
Exact Mass462.00
IUPAC Nameethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccccc2)c(NC(=O)CBr)c2cc(Cl)ccc21
InChIInChI=1S/C20H16BrClN2O4/c1-2-28-20(27)24-15-9-8-13(22)10-14(15)17(23-16(25)11-21)18(24)19(26)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyCGJKTCWNBNLCJG-UHFFFAOYSA-N
XLogP4.86
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate
CID 18367755
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate
CID 18368084
ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate
CID 118140101
ethyl 3-amino-6-chloro-2-(pyridine-3-carbonyl)indole-1-carboxylate
CID 18367787
ethyl 5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxylate
CID 136880134
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
ethyl N-(5-chloro-1-methyl-3-phenylindol-2-yl)carbamate
CID 21387993
ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
CID 122484797
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-3-oxobutanamide
CID 18368229
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
2-benzoyl-5-chloro-1-hydroxyindole-3-carbonitrile
CID 19895716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate?
The IUPAC name of ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate (CID 118140091) is ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate is CCOC(=O)n1c(C(=O)c2ccccc2)c(NC(=O)CBr)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate?
The InChIKey is CGJKTCWNBNLCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O4/c1-2-28-20(27)24-15-9-8-13(22)10-14(15)17(23-16(25)11-21)18(24)19(26)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25).
What are the key properties of ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate?
ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate has a molecular weight of 463.72 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate is sourced from PubChem (CID 118140091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).