3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid

C25H23NO3 — CID 10237427

IUPAC3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1ccc(CCC(=O)O)cc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H23NO3/c1-17-4-2-3-5-21(17)16-29-24-10-6-18(7-11-25(27)28)14-22(24)19-8-9-23-20(15-19)12-13-26-23/h2-6,8-10,12-15,26H,7,11,16H2,1H3,(H,27,28)
InChIKeyHHMZNMJLSULFFA-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.74
Rot. Bonds7

About 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid

3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10237427) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID10237427
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1ccc(CCC(=O)O)cc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H23NO3/c1-17-4-2-3-5-21(17)16-29-24-10-6-18(7-11-25(27)28)14-22(24)19-8-9-23-20(15-19)12-13-26-23/h2-6,8-10,12-15,26H,7,11,16H2,1H3,(H,27,28)
InChIKeyHHMZNMJLSULFFA-UHFFFAOYSA-N
XLogP5.74
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771
3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
CID 22559152
3-[4-cycloheptyloxy-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 22558657
3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
CID 22559146
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
3-[4-[2-(2-chlorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558732
3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 22558653
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
CID 22558753
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-5-yl)propanamide
CID 71840809

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (CID 10237427) is 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid is Cc1ccccc1COc1ccc(CCC(=O)O)cc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is HHMZNMJLSULFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17-4-2-3-5-21(17)16-29-24-10-6-18(7-11-25(27)28)14-22(24)19-8-9-23-20(15-19)12-13-26-23/h2-6,8-10,12-15,26H,7,11,16H2,1H3,(H,27,28).
What are the key properties of 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10237427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).