methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate

C17H18ClNO2 — CID 58306956

IUPACmethyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C17H18ClNO2/c1-21-17(20)16-10-13-4-2-3-5-15(13)19(16)11-12-6-8-14(18)9-7-12/h6-10H,2-5,11H2,1H3
InChIKeySMBFEEMRYAMYGT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.86
Rot. Bonds3

About methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 58306956) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID58306956
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C17H18ClNO2/c1-21-17(20)16-10-13-4-2-3-5-15(13)19(16)11-12-6-8-14(18)9-7-12/h6-10H,2-5,11H2,1H3
InChIKeySMBFEEMRYAMYGT-UHFFFAOYSA-N
XLogP3.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306988
ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate
CID 24799321
dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 177492677
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
CID 83816824
2-hydroxyethyl 1-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylate
CID 139547915
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
CID 146173969
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
CID 15678784
methyl 4-[(2,4-dichlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449795

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate (CID 58306956) is methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1cc2c(n1Cc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is SMBFEEMRYAMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-21-17(20)16-10-13-4-2-3-5-15(13)19(16)11-12-6-8-14(18)9-7-12/h6-10H,2-5,11H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 303.79 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 58306956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).