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

C22H24N2O2S — CID 19786684

IUPAC3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)16-7-8-20-19(13-16)17(14-24-20)4-1-2-5-18-12-15(9-10-23-18)21-6-3-11-27-21/h3,6-9,11,13-14,18,23-24H,1-2,4-5,10,12H2,(H,25,26)
InChIKeyQTPISDJHYITVMR-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.09
Rot. Bonds7

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

3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 19786684) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
PubChem CID19786684
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)16-7-8-20-19(13-16)17(14-24-20)4-1-2-5-18-12-15(9-10-23-18)21-6-3-11-27-21/h3,6-9,11,13-14,18,23-24H,1-2,4-5,10,12H2,(H,25,26)
InChIKeyQTPISDJHYITVMR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carmoxirole
CID 57364
1H-Indole-5-Carboxylic Acid
CID 74280
5-Carboxytryptamine
CID 19605739
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-thiophen-3-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311700
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-thiophen-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311852
4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
CID 755947
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
[5-(1H-indol-5-yl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652969

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid (CID 19786684) is 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2c1.
What is the InChIKey of 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
The InChIKey is QTPISDJHYITVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-22(26)16-7-8-20-19(13-16)17(14-24-20)4-1-2-5-18-12-15(9-10-23-18)21-6-3-11-27-21/h3,6-9,11,13-14,18,23-24H,1-2,4-5,10,12H2,(H,25,26).
What are the key properties of 3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid?
3-[4-(4-thiophen-2-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-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19786684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).