3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid

C27H30N2O3 — CID 90133076

IUPAC3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC2CCCC2)c2cc(C)c3[nH]ncc3c2)cc1
InChIInChI=1S/C27H30N2O3/c1-3-6-21(16-26(30)31)20-9-11-24(12-10-20)32-25(14-19-7-4-5-8-19)22-13-18(2)27-23(15-22)17-28-29-27/h9-13,15,17,19,21,25H,4-5,7-8,14,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOARUBEQQSAHJGG-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.15
Rot. Bonds8

About 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid

3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133076) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133076
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC2CCCC2)c2cc(C)c3[nH]ncc3c2)cc1
InChIInChI=1S/C27H30N2O3/c1-3-6-21(16-26(30)31)20-9-11-24(12-10-20)32-25(14-19-7-4-5-8-19)22-13-18(2)27-23(15-22)17-28-29-27/h9-13,15,17,19,21,25H,4-5,7-8,14,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOARUBEQQSAHJGG-UHFFFAOYSA-N
XLogP6.15
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid (CID 90133076) is 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(CC2CCCC2)c2cc(C)c3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OARUBEQQSAHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-3-6-21(16-26(30)31)20-9-11-24(12-10-20)32-25(14-19-7-4-5-8-19)22-13-18(2)27-23(15-22)17-28-29-27/h9-13,15,17,19,21,25H,4-5,7-8,14,16H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid?
3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 430.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).