3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid

C22H24N2O2S — CID 19786685

IUPAC3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCC3CC(c4ccsc4)=CCN3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)16-5-6-21-20(12-16)17(13-24-21)3-1-2-4-19-11-15(7-9-23-19)18-8-10-27-14-18/h5-8,10,12-14,19,23-24H,1-4,9,11H2,(H,25,26)
InChIKeyJBCIILZXCISBOC-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.09
Rot. Bonds7

About 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid

3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 19786685) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
PubChem CID19786685
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCC3CC(c4ccsc4)=CCN3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)16-5-6-21-20(12-16)17(13-24-21)3-1-2-4-19-11-15(7-9-23-19)18-8-10-27-14-18/h5-8,10,12-14,19,23-24H,1-4,9,11H2,(H,25,26)
InChIKeyJBCIILZXCISBOC-UHFFFAOYSA-N
XLogP5.09
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (CID 19786685) is 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCC3CC(c4ccsc4)=CCN3)c2c1.
What is the InChIKey of 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The InChIKey is JBCIILZXCISBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-22(26)16-5-6-21-20(12-16)17(13-24-21)3-1-2-4-19-11-15(7-9-23-19)18-8-10-27-14-18/h5-8,10,12-14,19,23-24H,1-4,9,11H2,(H,25,26).
What are the key properties of 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19786685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).