[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

C19H17ClN2O3 — CID 41120769

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2c1C
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)21-17-7-6-13(8-16(11)17)19(24)25-10-18(23)22-15-5-3-4-14(20)9-15/h3-9,21H,10H2,1-2H3,(H,22,23)
InChIKeyBTMBVIWHUYKTOE-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.23
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 41120769) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID41120769
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2c1C
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)21-17-7-6-13(8-16(11)17)19(24)25-10-18(23)22-15-5-3-4-14(20)9-15/h3-9,21H,10H2,1-2H3,(H,22,23)
InChIKeyBTMBVIWHUYKTOE-UHFFFAOYSA-N
XLogP4.23
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8892731
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405
(2-benzamido-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 9113754
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120554
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120693
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 87040999
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850398

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 41120769) is [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2c1C.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is BTMBVIWHUYKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-11-12(2)21-17-7-6-13(8-16(11)17)19(24)25-10-18(23)22-15-5-3-4-14(20)9-15/h3-9,21H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 41120769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).