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

C27H30N2O6 — CID 10435195

IUPAC1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)
InChIKeyAVHJWNFYNLONQR-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.97
Rot. Bonds6

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

1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 10435195) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID10435195
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)
InChIKeyAVHJWNFYNLONQR-UHFFFAOYSA-N
XLogP4.97
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 10435195) is 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1.
What is the InChIKey of 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is AVHJWNFYNLONQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34).
What are the key properties of 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 10435195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).