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

C29H35N3O4 — CID 6480935

IUPAC1-[2-[4-(azetidin-1-yl)piperidin-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(N4CCC4)CC3)c2c1
InChIInChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)
InChIKeyWCKPUYWSSRXRDF-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.34
Rot. Bonds6

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

1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 6480935) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID6480935
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name1-[2-[4-(azetidin-1-yl)piperidin-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(N4CCC4)CC3)c2c1
InChIInChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)
InChIKeyWCKPUYWSSRXRDF-UHFFFAOYSA-N
XLogP5.34
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 6480935) is 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-[4-(azetidin-1-yl)piperidin-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(N4CCC4)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is WCKPUYWSSRXRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35).
What are the key properties of 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 6480935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).