ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H19ClN2O3 — CID 163930944

IUPACethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H19ClN2O3/c1-2-27-21(26)19-11-13-5-3-4-6-14(13)12-24(19)20(25)18-10-15-9-16(22)7-8-17(15)23-18/h3-10,19,23H,2,11-12H2,1H3
InChIKeyYRVRETMUVOOQQA-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.95
Rot. Bonds3

About ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 163930944) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID163930944
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H19ClN2O3/c1-2-27-21(26)19-11-13-5-3-4-6-14(13)12-24(19)20(25)18-10-15-9-16(22)7-8-17(15)23-18/h3-10,19,23H,2,11-12H2,1H3
InChIKeyYRVRETMUVOOQQA-UHFFFAOYSA-N
XLogP3.95
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824689
ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 71286200
(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 86776869
ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
CID 24886756
(5-chloro-1H-indol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91649902
ethyl 2-[(5-chloro-1H-indole-2-carbonyl)-cyclopropylamino]acetate
CID 47794785
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55935387
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 163930944) is ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YRVRETMUVOOQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-2-27-21(26)19-11-13-5-3-4-6-14(13)12-24(19)20(25)18-10-15-9-16(22)7-8-17(15)23-18/h3-10,19,23H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 163930944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).