3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

C27H33N3O5 — CID 46232546

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C27H33N3O5/c31-14-13-28-9-11-29(12-10-28)24(32)17-30-23-16-20(27(33)34)6-7-22(23)25(19-4-2-1-3-5-19)26(30)21-8-15-35-18-21/h6-8,15-16,18-19,31H,1-5,9-14,17H2,(H,33,34)
InChIKeyOYQLHJVCDCLZDL-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.78
Rot. Bonds7

About 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 46232546) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID46232546
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C27H33N3O5/c31-14-13-28-9-11-29(12-10-28)24(32)17-30-23-16-20(27(33)34)6-7-22(23)25(19-4-2-1-3-5-19)26(30)21-8-15-35-18-21/h6-8,15-16,18-19,31H,1-5,9-14,17H2,(H,33,34)
InChIKeyOYQLHJVCDCLZDL-UHFFFAOYSA-N
XLogP3.78
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 46232546) is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCN(CCO)CC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is OYQLHJVCDCLZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-14-13-28-9-11-29(12-10-28)24(32)17-30-23-16-20(27(33)34)6-7-22(23)25(19-4-2-1-3-5-19)26(30)21-8-15-35-18-21/h6-8,15-16,18-19,31H,1-5,9-14,17H2,(H,33,34).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46232546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).