3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid

C30H29NO3 — CID 144624256

IUPAC3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4ccccc4C)c3c2C)cc1
InChIInChI=1S/C30H29NO3/c1-4-7-25(18-29(32)33)23-12-14-28(15-13-23)34-20-27-11-10-24-16-17-31(30(24)22(27)3)19-26-9-6-5-8-21(26)2/h5-6,8-17,25H,18-20H2,1-3H3,(H,32,33)
InChIKeyCIRFHDXLDRKRPX-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.47
Rot. Bonds8

About 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 144624256) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID144624256
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4ccccc4C)c3c2C)cc1
InChIInChI=1S/C30H29NO3/c1-4-7-25(18-29(32)33)23-12-14-28(15-13-23)34-20-27-11-10-24-16-17-31(30(24)22(27)3)19-26-9-6-5-8-21(26)2/h5-6,8-17,25H,18-20H2,1-3H3,(H,32,33)
InChIKeyCIRFHDXLDRKRPX-UHFFFAOYSA-N
XLogP6.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-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

(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 75201443
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
CID 90142862
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90142912
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile
CID 124636697
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 144624256) is 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4ccccc4C)c3c2C)cc1.
What is the InChIKey of 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is CIRFHDXLDRKRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-4-7-25(18-29(32)33)23-12-14-28(15-13-23)34-20-27-11-10-24-16-17-31(30(24)22(27)3)19-26-9-6-5-8-21(26)2/h5-6,8-17,25H,18-20H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 451.57 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 144624256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).