ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate

C20H22ClNO3 — CID 17285587

IUPACethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C20H22ClNO3/c1-3-7-14-18-16(22-19(14)20(24)25-4-2)10-12(11-17(18)23)13-8-5-6-9-15(13)21/h5-6,8-9,12,22H,3-4,7,10-11H2,1-2H3
InChIKeyMSBPBMLRHXKRCB-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.71
Rot. Bonds5

About ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285587) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285587
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Nameethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C20H22ClNO3/c1-3-7-14-18-16(22-19(14)20(24)25-4-2)10-12(11-17(18)23)13-8-5-6-9-15(13)21/h5-6,8-9,12,22H,3-4,7,10-11H2,1-2H3
InChIKeyMSBPBMLRHXKRCB-UHFFFAOYSA-N
XLogP4.71
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
methyl 6-(3-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964931
(3-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4791070
4-[(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-3-oxoprop-1-enyl]benzoic acid
CID 9508609
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 17285441
2-methoxyethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4575047
ethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5134532
ethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548217

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285587) is ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCCc1c(C(=O)OCC)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is MSBPBMLRHXKRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-3-7-14-18-16(22-19(14)20(24)25-4-2)10-12(11-17(18)23)13-8-5-6-9-15(13)21/h5-6,8-9,12,22H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 359.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).