(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid

C27H24N2O3 — CID 90132895

IUPAC(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nn(Cc4ccccc4)cc3c2)cc1
InChIInChI=1S/C27H24N2O3/c1-2-6-23(16-27(30)31)22-10-12-25(13-11-22)32-19-21-9-14-26-24(15-21)18-29(28-26)17-20-7-4-3-5-8-20/h3-5,7-15,18,23H,16-17,19H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyZGKMKTSJELUJTM-QHCPKHFHSA-N
MW424.50 g/mol
LogP5.25
Rot. Bonds8

About (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90132895) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID90132895
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nn(Cc4ccccc4)cc3c2)cc1
InChIInChI=1S/C27H24N2O3/c1-2-6-23(16-27(30)31)22-10-12-25(13-11-22)32-19-21-9-14-26-24(15-21)18-29(28-26)17-20-7-4-3-5-8-20/h3-5,7-15,18,23H,16-17,19H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyZGKMKTSJELUJTM-QHCPKHFHSA-N
XLogP5.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.25
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

3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133221
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3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133534
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
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CID 118196035
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
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(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid (CID 90132895) is (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nn(Cc4ccccc4)cc3c2)cc1.
What is the InChIKey of (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZGKMKTSJELUJTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-6-23(16-27(30)31)22-10-12-25(13-11-22)32-19-21-9-14-26-24(15-21)18-29(28-26)17-20-7-4-3-5-8-20/h3-5,7-15,18,23H,16-17,19H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90132895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).