3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid

C22H19ClN2O2S — CID 75202086

IUPAC3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2Cl)cc1
InChIInChI=1S/C22H19ClN2O2S/c23-21-17(13-24-18-6-1-15(2-7-18)3-8-20(26)27)5-4-16-9-11-25(22(16)21)19-10-12-28-14-19/h1-2,4-7,9-12,14,24H,3,8,13H2,(H,26,27)
InChIKeyOPFKYNUJGIVWEV-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.97
Rot. Bonds7

About 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid

3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid (PubChem CID 75202086) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
PubChem CID75202086
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2Cl)cc1
InChIInChI=1S/C22H19ClN2O2S/c23-21-17(13-24-18-6-1-15(2-7-18)3-8-20(26)27)5-4-16-9-11-25(22(16)21)19-10-12-28-14-19/h1-2,4-7,9-12,14,24H,3,8,13H2,(H,26,27)
InChIKeyOPFKYNUJGIVWEV-UHFFFAOYSA-N
XLogP5.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid (CID 75202086) is 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2Cl)cc1.
What is the InChIKey of 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The InChIKey is OPFKYNUJGIVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-21-17(13-24-18-6-1-15(2-7-18)3-8-20(26)27)5-4-16-9-11-25(22(16)21)19-10-12-28-14-19/h1-2,4-7,9-12,14,24H,3,8,13H2,(H,26,27).
What are the key properties of 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid has a molecular weight of 410.93 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-chloro-1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 75202086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).