3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid

C24H24N2O2S — CID 21243321

IUPAC3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c12
InChIInChI=1S/C24H24N2O2S/c27-24(28)19-8-5-9-20-23(19)16(14-25-20)6-3-4-12-26-13-11-18-17-7-1-2-10-21(17)29-22(18)15-26/h1-2,5,7-10,14,25H,3-4,6,11-13,15H2,(H,27,28)
InChIKeyKWTLEGKFSGVSTA-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.46
Rot. Bonds6

About 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid

3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid (PubChem CID 21243321) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
PubChem CID21243321
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c12
InChIInChI=1S/C24H24N2O2S/c27-24(28)19-8-5-9-20-23(19)16(14-25-20)6-3-4-12-26-13-11-18-17-7-1-2-10-21(17)29-22(18)15-26/h1-2,5,7-10,14,25H,3-4,6,11-13,15H2,(H,27,28)
InChIKeyKWTLEGKFSGVSTA-UHFFFAOYSA-N
XLogP5.46
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.46
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-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The IUPAC name of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid (CID 21243321) is 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid is O=C(O)c1cccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c12.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The InChIKey is KWTLEGKFSGVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-24(28)19-8-5-9-20-23(19)16(14-25-20)6-3-4-12-26-13-11-18-17-7-1-2-10-21(17)29-22(18)15-26/h1-2,5,7-10,14,25H,3-4,6,11-13,15H2,(H,27,28).
What are the key properties of 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid has a molecular weight of 404.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 21243321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).