3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid

C25H29NO3 — CID 68826528

IUPAC3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCC2CCCCC2)c(-c2ccc3cc[nH]c3c2)c1)C(=O)O
InChIInChI=1S/C25H29NO3/c1-17(25(27)28)13-19-7-10-24(29-16-18-5-3-2-4-6-18)22(14-19)21-9-8-20-11-12-26-23(20)15-21/h7-12,14-15,17-18,26H,2-6,13,16H2,1H3,(H,27,28)
InChIKeyPYFLDBJFHGQIGA-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.06
Rot. Bonds7

About 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid

3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid (PubChem CID 68826528) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
PubChem CID68826528
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCC2CCCCC2)c(-c2ccc3cc[nH]c3c2)c1)C(=O)O
InChIInChI=1S/C25H29NO3/c1-17(25(27)28)13-19-7-10-24(29-16-18-5-3-2-4-6-18)22(14-19)21-9-8-20-11-12-26-23(20)15-21/h7-12,14-15,17-18,26H,2-6,13,16H2,1H3,(H,27,28)
InChIKeyPYFLDBJFHGQIGA-UHFFFAOYSA-N
XLogP6.06
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
CID 68826339
3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
3-[4-cycloheptyloxy-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 22558657
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
CID 22558687
3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828710
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid (CID 68826528) is 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCC2CCCCC2)c(-c2ccc3cc[nH]c3c2)c1)C(=O)O.
What is the InChIKey of 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is PYFLDBJFHGQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-17(25(27)28)13-19-7-10-24(29-16-18-5-3-2-4-6-18)22(14-19)21-9-8-20-11-12-26-23(20)15-21/h7-12,14-15,17-18,26H,2-6,13,16H2,1H3,(H,27,28).
What are the key properties of 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid?
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 391.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68826528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).