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

C22H20N2O2S — CID 75202081

IUPAC3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2)cc1
InChIInChI=1S/C22H20N2O2S/c25-22(26)8-4-16-2-6-19(7-3-16)23-14-17-1-5-18-9-11-24(21(18)13-17)20-10-12-27-15-20/h1-3,5-7,9-13,15,23H,4,8,14H2,(H,25,26)
InChIKeyPAAHAGPKJIKBEI-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.32
Rot. Bonds7

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

3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid (PubChem CID 75202081) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
PubChem CID75202081
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2)cc1
InChIInChI=1S/C22H20N2O2S/c25-22(26)8-4-16-2-6-19(7-3-16)23-14-17-1-5-18-9-11-24(21(18)13-17)20-10-12-27-15-20/h1-3,5-7,9-13,15,23H,4,8,14H2,(H,25,26)
InChIKeyPAAHAGPKJIKBEI-UHFFFAOYSA-N
XLogP5.32
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 16327461
deamino-Gly(thien-2-yl)-Trp-Phe-OH
CID 118736478
2-[6-(3,5-Diaminophenyl)-1-[(5-fluorobenzothiophen-3-yl)methyl]indol-3-yl]acetic acid
CID 49776626
N-(2-(3-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1H-indol-1-yl)ethyl)thiophene-2-carboxamide
CID 3477827
4-(1-methylindol-3-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 3606870
3-(1-methylindol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4429357
3-(1-benzylindol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 5204748
2-(1-benzyl-1H-indol-3-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 16820607
3-(1-Ethyl-1H-indol-3-YL)-N-[(thiophen-2-YL)methyl]propanamide
CID 20899799
3-(1H-Indol-6-YL)-N-[(thiophen-2-YL)methyl]propanamide
CID 71840750
3-{1-[(4-Fluorophenyl)methyl]-1H-indol-3-YL}-N-[2-(thiophen-2-YL)ethyl]propanamide
CID 20899941
(4Z)-4-[(1-methylindol-3-yl)methylidene]-3-thiophen-2-yl-1,2-oxazol-5-one
CID 44461030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid (CID 75202081) is 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccsc4)c3c2)cc1.
What is the InChIKey of 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
The InChIKey is PAAHAGPKJIKBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-22(26)8-4-16-2-6-19(7-3-16)23-14-17-1-5-18-9-11-24(21(18)13-17)20-10-12-27-15-20/h1-3,5-7,9-13,15,23H,4,8,14H2,(H,25,26).
What are the key properties of 3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid?
3-[4-[(1-thiophen-3-ylindol-6-yl)methylamino]phenyl]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 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)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 75202081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).