(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid

C25H28N2O3 — CID 150288929

IUPAC(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3C3CCCC3)c2)cc1
InChIInChI=1S/C25H28N2O3/c1-2-5-20(15-25(28)29)19-9-11-23(12-10-19)30-17-18-8-13-24-21(14-18)16-26-27(24)22-6-3-4-7-22/h2,5,8-14,16,20,22H,3-4,6-7,15,17H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyGHECJCLSBORDMR-HXUWFJFHSA-N
MW404.51 g/mol
LogP5.86
Rot. Bonds8

About (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid

(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid (PubChem CID 150288929) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
PubChem CID150288929
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3C3CCCC3)c2)cc1
InChIInChI=1S/C25H28N2O3/c1-2-5-20(15-25(28)29)19-9-11-23(12-10-19)30-17-18-8-13-24-21(14-18)16-26-27(24)22-6-3-4-7-22/h2,5,8-14,16,20,22H,3-4,6-7,15,17H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyGHECJCLSBORDMR-HXUWFJFHSA-N
XLogP5.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid?
The IUPAC name of (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid (CID 150288929) is (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid.
What is the SMILES notation for (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid?
The canonical SMILES for (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3C3CCCC3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid?
The InChIKey is GHECJCLSBORDMR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-5-20(15-25(28)29)19-9-11-23(12-10-19)30-17-18-8-13-24-21(14-18)16-26-27(24)22-6-3-4-7-22/h2,5,8-14,16,20,22H,3-4,6-7,15,17H2,1H3,(H,28,29)/t20-/m1/s1.
What are the key properties of (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid?
(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 150288929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).