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

C21H14ClNO4S — CID 67701019

IUPACbenzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
SMILESO=C(c1cccs1)C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H14ClNO4S/c22-14-8-9-16-15(11-14)18(19(24)17-7-4-10-28-17)20(25)23(16)21(26)27-12-13-5-2-1-3-6-13/h1-11,18H,12H2
InChIKeyUCFKOSWSXRYBBL-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.05
Rot. Bonds4

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

benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate (PubChem CID 67701019) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
PubChem CID67701019
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Namebenzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
SMILESO=C(c1cccs1)C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H14ClNO4S/c22-14-8-9-16-15(11-14)18(19(24)17-7-4-10-28-17)20(25)23(16)21(26)27-12-13-5-2-1-3-6-13/h1-11,18H,12H2
InChIKeyUCFKOSWSXRYBBL-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
CID 67702358
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-3-(5-iodothiophene-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
CID 15896283
5-chloro-2-oxo-3-(thiophene-2-carbonyl)-1,3-dihydroindene-1-carboxamide
CID 16638853
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide
CID 70222745
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl 3-(4-chlorophenyl)-2-oxoazetidine-1-carboxylate
CID 166438404
benzyl (2R)-2-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 139673517

Frequently Asked Questions

What is the IUPAC name of benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The IUPAC name of benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate (CID 67701019) is benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate.
What is the SMILES notation for benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The canonical SMILES for benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate is O=C(c1cccs1)C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
The InChIKey is UCFKOSWSXRYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c22-14-8-9-16-15(11-14)18(19(24)17-7-4-10-28-17)20(25)23(16)21(26)27-12-13-5-2-1-3-6-13/h1-11,18H,12H2.
What are the key properties of benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate?
benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate is sourced from PubChem (CID 67701019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).