3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid

C22H19NO3S — CID 75202128

IUPAC3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc3ccn(-c4ccsc4)c3c2)cc1
InChIInChI=1S/C22H19NO3S/c24-22(25)8-4-16-2-6-20(7-3-16)26-14-17-1-5-18-9-11-23(21(18)13-17)19-10-12-27-15-19/h1-3,5-7,9-13,15H,4,8,14H2,(H,24,25)
InChIKeyYSPMUJZNTVZOSD-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid

3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid (PubChem CID 75202128) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid
PubChem CID75202128
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc3ccn(-c4ccsc4)c3c2)cc1
InChIInChI=1S/C22H19NO3S/c24-22(25)8-4-16-2-6-20(7-3-16)26-14-17-1-5-18-9-11-23(21(18)13-17)19-10-12-27-15-19/h1-3,5-7,9-13,15H,4,8,14H2,(H,24,25)
InChIKeyYSPMUJZNTVZOSD-UHFFFAOYSA-N
XLogP5.29
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1-propan-2-ylindol-5-yl)methoxy]phenyl]propanoic acid
CID 78321949
3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
CID 75202086
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
N-hydroxy-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]indole-6-carboxamide
CID 169024522
3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159869
3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159945
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159997
3-(1-benzylindol-6-yl)propanoic acid
CID 54376010
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid (CID 75202128) is 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc3ccn(-c4ccsc4)c3c2)cc1.
What is the InChIKey of 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid?
The InChIKey is YSPMUJZNTVZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-22(25)8-4-16-2-6-20(7-3-16)26-14-17-1-5-18-9-11-23(21(18)13-17)19-10-12-27-15-19/h1-3,5-7,9-13,15H,4,8,14H2,(H,24,25).
What are the key properties of 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid?
3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid has a molecular weight of 377.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-thiophen-3-ylindol-6-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 75202128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).