3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid

C25H27FN2O3 — CID 5275448

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cccc(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27FN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)11-12-20(21)23(16-7-4-3-5-8-16)24(28)17-9-6-10-19(26)13-17/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,30,31)
InChIKeyJCCZIDHWCRTLMF-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.28
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid (PubChem CID 5275448) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid
PubChem CID5275448
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cccc(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27FN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)11-12-20(21)23(16-7-4-3-5-8-16)24(28)17-9-6-10-19(26)13-17/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,30,31)
InChIKeyJCCZIDHWCRTLMF-UHFFFAOYSA-N
XLogP5.28
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid (CID 5275448) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2cccc(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid?
The InChIKey is JCCZIDHWCRTLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)11-12-20(21)23(16-7-4-3-5-8-16)24(28)17-9-6-10-19(26)13-17/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid is sourced from PubChem (CID 5275448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).