2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C29H30N2O4S — CID 46232711

IUPAC2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C29H30N2O4S/c32-26(30-12-14-35-15-13-30)18-31-23-16-21(29(33)34)10-11-22(23)27(19-6-2-1-3-7-19)28(31)25-17-20-8-4-5-9-24(20)36-25/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,33,34)
InChIKeyKCDHHPNWPKVZIR-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.13
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 46232711) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID46232711
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C29H30N2O4S/c32-26(30-12-14-35-15-13-30)18-31-23-16-21(29(33)34)10-11-22(23)27(19-6-2-1-3-7-19)28(31)25-17-20-8-4-5-9-24(20)36-25/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,33,34)
InChIKeyKCDHHPNWPKVZIR-UHFFFAOYSA-N
XLogP6.13
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 46232711) is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is KCDHHPNWPKVZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-26(30-12-14-35-15-13-30)18-31-23-16-21(29(33)34)10-11-22(23)27(19-6-2-1-3-7-19)28(31)25-17-20-8-4-5-9-24(20)36-25/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,33,34).
What are the key properties of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 502.64 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 46232711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).