2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate

C16H11Cl2NO4S — CID 67702358

IUPAC2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
SMILESO=C(c1cccs1)C1C(=O)N(C(=O)OCCCl)c2ccc(Cl)cc21
InChIInChI=1S/C16H11Cl2NO4S/c17-5-6-23-16(22)19-11-4-3-9(18)8-10(11)13(15(19)21)14(20)12-2-1-7-24-12/h1-4,7-8,13H,5-6H2
InChIKeyXGUUIJJLLWYQAS-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.09
Rot. Bonds4

About 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate

2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate (PubChem CID 67702358) has the molecular formula C16H11Cl2NO4S and a molecular weight of 384.24 g/mol. Its IUPAC name is 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
PubChem CID67702358
Molecular FormulaC16H11Cl2NO4S
Molecular Weight384.24 g/mol
Exact Mass382.98
IUPAC Name2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
SMILESO=C(c1cccs1)C1C(=O)N(C(=O)OCCCl)c2ccc(Cl)cc21
InChIInChI=1S/C16H11Cl2NO4S/c17-5-6-23-16(22)19-11-4-3-9(18)8-10(11)13(15(19)21)14(20)12-2-1-7-24-12/h1-4,7-8,13H,5-6H2
InChIKeyXGUUIJJLLWYQAS-UHFFFAOYSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
CID 67701019
5-chloro-1-(2-methylbutanoyl)-3-(thiophene-2-carbonyl)-3H-indol-2-one
CID 142844646
N-[5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indol-1-yl]formamide
CID 174687426
5-chloro-2-oxo-3-(thiophene-2-carbonyl)-1,3-dihydroindene-1-carboxamide
CID 16638853
5-chloro-3-(5-iodothiophene-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
CID 15896283
3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide
CID 70222745
6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one
CID 139623149
(1R,11R,12S,16S)-14-(2,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40937206
1-(2,4-dichlorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 46036548
(5-chloro-2-ethoxy-2-hydroxy-3H-indol-1-yl)-thiophen-2-ylmethanone
CID 10734728
(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
CID 98176139
(10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823555

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The IUPAC name of 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate (CID 67702358) is 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The canonical SMILES for 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate is O=C(c1cccs1)C1C(=O)N(C(=O)OCCCl)c2ccc(Cl)cc21.
What is the InChIKey of 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The InChIKey is XGUUIJJLLWYQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4S/c17-5-6-23-16(22)19-11-4-3-9(18)8-10(11)13(15(19)21)14(20)12-2-1-7-24-12/h1-4,7-8,13H,5-6H2.
What are the key properties of 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate has a molecular weight of 384.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate is sourced from PubChem (CID 67702358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).