3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C27H27NO4 — CID 23159997

IUPAC3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)cc(C)n2Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-19-15-23-16-25(31-2)12-13-26(23)28(19)17-21-3-5-22(6-4-21)18-32-24-10-7-20(8-11-24)9-14-27(29)30/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)
InChIKeyIJJGOPDKROKQQH-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.60
Rot. Bonds9

About 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159997) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159997
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)cc(C)n2Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-19-15-23-16-25(31-2)12-13-26(23)28(19)17-21-3-5-22(6-4-21)18-32-24-10-7-20(8-11-24)9-14-27(29)30/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)
InChIKeyIJJGOPDKROKQQH-UHFFFAOYSA-N
XLogP5.60
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

4-[(5-methoxy-2-methylindol-1-yl)methyl]aniline
CID 19779449
5-fluoro-1-[(4-methoxyphenyl)methyl]-2-methylindole
CID 174227358
3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159945
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159869
methyl 3-[4-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 23159895
3-[4-[(1-propan-2-ylindol-5-yl)methoxy]phenyl]propanoic acid
CID 78321949
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159997) is 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is COc1ccc2c(c1)cc(C)n2Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is IJJGOPDKROKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-19-15-23-16-25(31-2)12-13-26(23)28(19)17-21-3-5-22(6-4-21)18-32-24-10-7-20(8-11-24)9-14-27(29)30/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).