3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid

C30H29NO4 — CID 90133167

IUPAC3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(OC)cc2)c2ccc3cc[nH]c3c2C)cc1
InChIInChI=1S/C30H29NO4/c1-4-5-24(19-29(32)33)22-8-13-26(14-9-22)35-28(18-21-6-11-25(34-3)12-7-21)27-15-10-23-16-17-31-30(23)20(27)2/h6-17,24,28,31H,18-19H2,1-3H3,(H,32,33)
InChIKeyKSTJPDBGMFMOQD-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.43
Rot. Bonds9

About 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid

3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133167) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133167
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(OC)cc2)c2ccc3cc[nH]c3c2C)cc1
InChIInChI=1S/C30H29NO4/c1-4-5-24(19-29(32)33)22-8-13-26(14-9-22)35-28(18-21-6-11-25(34-3)12-7-21)27-15-10-23-16-17-31-30(23)20(27)2/h6-17,24,28,31H,18-19H2,1-3H3,(H,32,33)
InChIKeyKSTJPDBGMFMOQD-UHFFFAOYSA-N
XLogP6.43
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133116
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
CID 90132989
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
CID 90133284
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid (CID 90133167) is 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(OC)cc2)c2ccc3cc[nH]c3c2C)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is KSTJPDBGMFMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-4-5-24(19-29(32)33)22-8-13-26(14-9-22)35-28(18-21-6-11-25(34-3)12-7-21)27-15-10-23-16-17-31-30(23)20(27)2/h6-17,24,28,31H,18-19H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid?
3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 467.57 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).