5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid

C29H29NO4 — CID 11719469

IUPAC5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIInChI=1S/C29H29NO4/c1-17-18(2)27-23(13-24(28(27)31)20-7-3-4-8-20)14-26(17)34-16-19-6-5-9-21(12-19)22-10-11-25(29(32)33)30-15-22/h5-6,9-12,14-15,20,24H,3-4,7-8,13,16H2,1-2H3,(H,32,33)
InChIKeyJXGGUUFNAJWSST-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.19
Rot. Bonds6

About 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid

5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 11719469) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID11719469
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIInChI=1S/C29H29NO4/c1-17-18(2)27-23(13-24(28(27)31)20-7-3-4-8-20)14-26(17)34-16-19-6-5-9-21(12-19)22-10-11-25(29(32)33)30-15-22/h5-6,9-12,14-15,20,24H,3-4,7-8,13,16H2,1-2H3,(H,32,33)
InChIKeyJXGGUUFNAJWSST-UHFFFAOYSA-N
XLogP6.19
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid (CID 11719469) is 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid is Cc1c(OCc2cccc(-c3ccc(C(=O)O)nc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2.
What is the InChIKey of 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is JXGGUUFNAJWSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-17-18(2)27-23(13-24(28(27)31)20-7-3-4-8-20)14-26(17)34-16-19-6-5-9-21(12-19)22-10-11-25(29(32)33)30-15-22/h5-6,9-12,14-15,20,24H,3-4,7-8,13,16H2,1-2H3,(H,32,33).
What are the key properties of 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid?
5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).