3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid

C26H25NO3 — CID 90132989

IUPAC3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
SMILESCc1c(C(Cc2ccccc2)Oc2ccc(CCC(=O)O)cc2)ccc2cc[nH]c12
InChIInChI=1S/C26H25NO3/c1-18-23(13-10-21-15-16-27-26(18)21)24(17-20-5-3-2-4-6-20)30-22-11-7-19(8-12-22)9-14-25(28)29/h2-8,10-13,15-16,24,27H,9,14,17H2,1H3,(H,28,29)
InChIKeyXCTDXOHLEAIBPD-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.86
Rot. Bonds8

About 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid

3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid (PubChem CID 90132989) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
PubChem CID90132989
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
SMILESCc1c(C(Cc2ccccc2)Oc2ccc(CCC(=O)O)cc2)ccc2cc[nH]c12
InChIInChI=1S/C26H25NO3/c1-18-23(13-10-21-15-16-27-26(18)21)24(17-20-5-3-2-4-6-20)30-22-11-7-19(8-12-22)9-14-25(28)29/h2-8,10-13,15-16,24,27H,9,14,17H2,1H3,(H,28,29)
InChIKeyXCTDXOHLEAIBPD-UHFFFAOYSA-N
XLogP5.86
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133167
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133116
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
lanthanum;3-phenylpropanoic acid
CID 174887955
3-(1H-indol-6-yl)propanoic acid
CID 23178857
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
1,4-bis(1,2-diphenylethoxy)benzene
CID 67207918
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid (CID 90132989) is 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid is Cc1c(C(Cc2ccccc2)Oc2ccc(CCC(=O)O)cc2)ccc2cc[nH]c12.
What is the InChIKey of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid?
The InChIKey is XCTDXOHLEAIBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-23(13-10-21-15-16-27-26(18)21)24(17-20-5-3-2-4-6-20)30-22-11-7-19(8-12-22)9-14-25(28)29/h2-8,10-13,15-16,24,27H,9,14,17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid?
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid is sourced from PubChem (CID 90132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).