(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid

C25H28N2O3 — CID 90133077

IUPAC(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3CCC(C)C)c2)cc1
InChIInChI=1S/C25H28N2O3/c1-4-5-21(15-25(28)29)20-7-9-23(10-8-20)30-17-19-6-11-24-22(14-19)16-26-27(24)13-12-18(2)3/h6-11,14,16,18,21H,12-13,15,17H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyTXSUHWQKPYRRNR-NRFANRHFSA-N
MW404.51 g/mol
LogP5.24
Rot. Bonds9

About (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133077) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID90133077
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3CCC(C)C)c2)cc1
InChIInChI=1S/C25H28N2O3/c1-4-5-21(15-25(28)29)20-7-9-23(10-8-20)30-17-19-6-11-24-22(14-19)16-26-27(24)13-12-18(2)3/h6-11,14,16,18,21H,12-13,15,17H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyTXSUHWQKPYRRNR-NRFANRHFSA-N
XLogP5.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[1-(2,2-dimethylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133187
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
(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-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133221
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133534
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 90133077) is (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(cnn3CCC(C)C)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is TXSUHWQKPYRRNR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-5-21(15-25(28)29)20-7-9-23(10-8-20)30-17-19-6-11-24-22(14-19)16-26-27(24)13-12-18(2)3/h6-11,14,16,18,21H,12-13,15,17H2,1-3H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).