3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid

C23H26N2O3S — CID 10001609

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccsc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28)
InChIKeyKJUVCSCYDUCYTD-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.20
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid (PubChem CID 10001609) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid
PubChem CID10001609
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccsc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28)
InChIKeyKJUVCSCYDUCYTD-UHFFFAOYSA-N
XLogP5.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480891
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892
3-Cyclohexyl-2-(3-dimethylaminomethyl-phenyl)-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 6480924
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
4-Cyclohexyl-6-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[2,3-b]pyrrole-2-carboxylic acid
CID 11177350

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid (CID 10001609) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccsc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
The InChIKey is KJUVCSCYDUCYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-ylindole-6-carboxylic acid is sourced from PubChem (CID 10001609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).