methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate

C17H18BrF2NO2 — CID 58907385

IUPACmethyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCC(F)(F)CC3)c(Br)n(C)c2c1
InChIInChI=1S/C17H18BrF2NO2/c1-21-13-9-11(16(22)23-2)3-4-12(13)14(15(21)18)10-5-7-17(19,20)8-6-10/h3-4,9-10H,5-8H2,1-2H3
InChIKeyPGCOGUHVNOYVPO-UHFFFAOYSA-N
MW386.24 g/mol
LogP5.02
Rot. Bonds2

About methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate

methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate (PubChem CID 58907385) has the molecular formula C17H18BrF2NO2 and a molecular weight of 386.24 g/mol. Its IUPAC name is methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate
PubChem CID58907385
Molecular FormulaC17H18BrF2NO2
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Namemethyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCC(F)(F)CC3)c(Br)n(C)c2c1
InChIInChI=1S/C17H18BrF2NO2/c1-21-13-9-11(16(22)23-2)3-4-12(13)14(15(21)18)10-5-7-17(19,20)8-6-10/h3-4,9-10H,5-8H2,1-2H3
InChIKeyPGCOGUHVNOYVPO-UHFFFAOYSA-N
XLogP5.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
CID 11722643
Methyl N-methylindole-6-carboxylate
CID 639843
Methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
Methyl 2-[(4-bromophenyl)carbonyl]-1-methylindole-3-carboxylate
CID 1250217
Methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
CID 25060001
Ethyl1-Benzyl-3-(3,4-difluorobenzylcarbamoyl)-2-isopropyl-1H-indole-6-carboxylate
CID 25060002
3-Cyclopentyl-1-methyl-1H-indole-6-carboxylic acid methyl ester
CID 59658510
Methyl 3-bromo-1-methylindole-6-carboxylate
CID 53429640
2-[6,8-Difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372516
Methyl 4-[[6,8-difluoro-1-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoate
CID 44209220
US10196387, Example 46
CID 90375067

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate (CID 58907385) is methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCC(F)(F)CC3)c(Br)n(C)c2c1.
What is the InChIKey of methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate?
The InChIKey is PGCOGUHVNOYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2NO2/c1-21-13-9-11(16(22)23-2)3-4-12(13)14(15(21)18)10-5-7-17(19,20)8-6-10/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate?
methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate is sourced from PubChem (CID 58907385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).