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

C27H28N2O3S — CID 46232637

IUPAC2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cc3ccccc3s2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H28N2O3S/c1-28(2)24(30)16-29-21-14-19(27(31)32)12-13-20(21)25(17-8-4-3-5-9-17)26(29)23-15-18-10-6-7-11-22(18)33-23/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3,(H,31,32)
InChIKeyBOHJBMASPMEZCI-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.36
Rot. Bonds5

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

2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 46232637) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID46232637
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cc3ccccc3s2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H28N2O3S/c1-28(2)24(30)16-29-21-14-19(27(31)32)12-13-20(21)25(17-8-4-3-5-9-17)26(29)23-15-18-10-6-7-11-22(18)33-23/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3,(H,31,32)
InChIKeyBOHJBMASPMEZCI-UHFFFAOYSA-N
XLogP6.36
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 46232637) is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2cc3ccccc3s2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is BOHJBMASPMEZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-28(2)24(30)16-29-21-14-19(27(31)32)12-13-20(21)25(17-8-4-3-5-9-17)26(29)23-15-18-10-6-7-11-22(18)33-23/h6-7,10-15,17H,3-5,8-9,16H2,1-2H3,(H,31,32).
What are the key properties of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46232637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).