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

C27H33N3O4 — CID 46232544

IUPAC3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid
SMILESCCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C27H33N3O4/c1-2-28-11-13-29(14-12-28)24(31)17-30-23-16-20(27(32)33)8-9-22(23)25(19-6-4-3-5-7-19)26(30)21-10-15-34-18-21/h8-10,15-16,18-19H,2-7,11-14,17H2,1H3,(H,32,33)
InChIKeyRUNGOSGEIDQARZ-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.81
Rot. Bonds6

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

3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 46232544) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID46232544
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid
SMILESCCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C27H33N3O4/c1-2-28-11-13-29(14-12-28)24(31)17-30-23-16-20(27(32)33)8-9-22(23)25(19-6-4-3-5-7-19)26(30)21-10-15-34-18-21/h8-10,15-16,18-19H,2-7,11-14,17H2,1H3,(H,32,33)
InChIKeyRUNGOSGEIDQARZ-UHFFFAOYSA-N
XLogP4.81
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid (CID 46232544) is 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid is CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is RUNGOSGEIDQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-28-11-13-29(14-12-28)24(31)17-30-23-16-20(27(32)33)8-9-22(23)25(19-6-4-3-5-7-19)26(30)21-10-15-34-18-21/h8-10,15-16,18-19H,2-7,11-14,17H2,1H3,(H,32,33).
What are the key properties of 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 46232544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).