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

C22H24N2O2S — CID 57165743

IUPAC3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4cccs4)CC3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)17-6-7-20-19(14-17)18(15-23-20)4-1-2-10-24-11-8-16(9-12-24)21-5-3-13-27-21/h3,5-8,13-15,23H,1-2,4,9-12H2,(H,25,26)
InChIKeyDVSWBJHXHOYVQZ-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.04
Rot. Bonds7

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

3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 57165743) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
PubChem CID57165743
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4cccs4)CC3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)17-6-7-20-19(14-17)18(15-23-20)4-1-2-10-24-11-8-16(9-12-24)21-5-3-13-27-21/h3,5-8,13-15,23H,1-2,4,9-12H2,(H,25,26)
InChIKeyDVSWBJHXHOYVQZ-UHFFFAOYSA-N
XLogP5.04
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid (CID 57165743) is 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4cccs4)CC3)c2c1.
What is the InChIKey of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The InChIKey is DVSWBJHXHOYVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-22(26)17-6-7-20-19(14-17)18(15-23-20)4-1-2-10-24-11-8-16(9-12-24)21-5-3-13-27-21/h3,5-8,13-15,23H,1-2,4,9-12H2,(H,25,26).
What are the key properties of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 57165743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).