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

C27H24N2O3 — CID 22559152

IUPAC3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H24N2O3/c30-27(31)10-6-18-5-9-26(23(15-18)19-7-8-24-20(16-19)11-13-28-24)32-14-12-21-17-29-25-4-2-1-3-22(21)25/h1-5,7-9,11,13,15-17,28-29H,6,10,12,14H2,(H,30,31)
InChIKeyATCFGFYRUQHKMV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.95
Rot. Bonds8

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

3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid (PubChem CID 22559152) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
PubChem CID22559152
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H24N2O3/c30-27(31)10-6-18-5-9-26(23(15-18)19-7-8-24-20(16-19)11-13-28-24)32-14-12-21-17-29-25-4-2-1-3-22(21)25/h1-5,7-9,11,13,15-17,28-29H,6,10,12,14H2,(H,30,31)
InChIKeyATCFGFYRUQHKMV-UHFFFAOYSA-N
XLogP5.95
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.95
H-Bond Donors ≤ 53
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-methylphenyl)methoxy]phenyl]propanoic acid
CID 10237427
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
calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)
CID 159793509
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
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
3-(1H-indol-6-yl)propanoic acid
CID 23178857
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
3-[3-(1-ethylindazol-5-yl)-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoic acid
CID 22558905

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid (CID 22559152) is 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is ATCFGFYRUQHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c30-27(31)10-6-18-5-9-26(23(15-18)19-7-8-24-20(16-19)11-13-28-24)32-14-12-21-17-29-25-4-2-1-3-22(21)25/h1-5,7-9,11,13,15-17,28-29H,6,10,12,14H2,(H,30,31).
What are the key properties of 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid?
3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 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-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22559152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).