3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C29H31N3O4 — CID 11465871

IUPAC3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4[nH]ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C29H31N3O4/c33-26(31-12-14-36-15-13-31)18-32-25-17-22(29(34)35)6-8-23(25)27(19-4-2-1-3-5-19)28(32)21-7-9-24-20(16-21)10-11-30-24/h6-11,16-17,19,30H,1-5,12-15,18H2,(H,34,35)
InChIKeyIQUGLOKPIFVDBN-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.39
Rot. Bonds5

About 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11465871) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID11465871
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4[nH]ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C29H31N3O4/c33-26(31-12-14-36-15-13-31)18-32-25-17-22(29(34)35)6-8-23(25)27(19-4-2-1-3-5-19)28(32)21-7-9-24-20(16-21)10-11-30-24/h6-11,16-17,19,30H,1-5,12-15,18H2,(H,34,35)
InChIKeyIQUGLOKPIFVDBN-UHFFFAOYSA-N
XLogP5.39
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11465871) is 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4[nH]ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is IQUGLOKPIFVDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c33-26(31-12-14-36-15-13-31)18-32-25-17-22(29(34)35)6-8-23(25)27(19-4-2-1-3-5-19)28(32)21-7-9-24-20(16-21)10-11-30-24/h6-11,16-17,19,30H,1-5,12-15,18H2,(H,34,35).
What are the key properties of 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11465871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).