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

C22H24N2O2S — CID 57028800

IUPAC3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccsc4)CC3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)17-4-5-21-20(13-17)18(14-23-21)3-1-2-9-24-10-6-16(7-11-24)19-8-12-27-15-19/h4-6,8,12-15,23H,1-3,7,9-11H2,(H,25,26)
InChIKeyRTTDAFPKXVFBPM-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.04
Rot. Bonds7

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

3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 57028800) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
PubChem CID57028800
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccsc4)CC3)c2c1
InChIInChI=1S/C22H24N2O2S/c25-22(26)17-4-5-21-20(13-17)18(14-23-21)3-1-2-9-24-10-6-16(7-11-24)19-8-12-27-15-19/h4-6,8,12-15,23H,1-3,7,9-11H2,(H,25,26)
InChIKeyRTTDAFPKXVFBPM-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-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid (CID 57028800) is 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccsc4)CC3)c2c1.
What is the InChIKey of 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The InChIKey is RTTDAFPKXVFBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-22(26)17-4-5-21-20(13-17)18(14-23-21)3-1-2-9-24-10-6-16(7-11-24)19-8-12-27-15-19/h4-6,8,12-15,23H,1-3,7,9-11H2,(H,25,26).
What are the key properties of 3-[4-(4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid?
3-[4-(4-thiophen-3-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-3-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 57028800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).