(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid

C23H24N2O3 — CID 90132954

IUPAC(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc3c2cnn3C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-6-18(13-23(26)27)17-9-11-20(12-10-17)28-15-19-7-5-8-22-21(19)14-24-25(22)16(2)3/h5,7-12,14,16,18H,13,15H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyVERFTIYVCXAURS-SFHVURJKSA-N
MW376.46 g/mol
LogP4.78
Rot. Bonds7

About (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90132954) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID90132954
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc3c2cnn3C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-6-18(13-23(26)27)17-9-11-20(12-10-17)28-15-19-7-5-8-22-21(19)14-24-25(22)16(2)3/h5,7-12,14,16,18H,13,15H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyVERFTIYVCXAURS-SFHVURJKSA-N
XLogP4.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[[1-(cyclopropylmethyl)indazol-4-yl]methoxy]phenyl]butanoic acid
CID 90143002
3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 169306852
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142952
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90142912
(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133077

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid (CID 90132954) is (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc3c2cnn3C(C)C)cc1.
What is the InChIKey of (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is VERFTIYVCXAURS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-4-6-18(13-23(26)27)17-9-11-20(12-10-17)28-15-19-7-5-8-22-21(19)14-24-25(22)16(2)3/h5,7-12,14,16,18H,13,15H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90132954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).