2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide

C23H24N2O2S — CID 21243271

IUPAC2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide
SMILESO=S1(=O)C2=C(CCN(CCCCc3c[nH]c4ccccc34)C2)c2ccccc21
InChIInChI=1S/C23H24N2O2S/c26-28(27)22-11-4-2-9-19(22)20-12-14-25(16-23(20)28)13-6-5-7-17-15-24-21-10-3-1-8-18(17)21/h1-4,8-11,15,24H,5-7,12-14,16H2
InChIKeyIACVZZKLOPHLEZ-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide

2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide (PubChem CID 21243271) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide
PubChem CID21243271
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide
SMILESO=S1(=O)C2=C(CCN(CCCCc3c[nH]c4ccccc34)C2)c2ccccc21
InChIInChI=1S/C23H24N2O2S/c26-28(27)22-11-4-2-9-19(22)20-12-14-25(16-23(20)28)13-6-5-7-17-15-24-21-10-3-1-8-18(17)21/h1-4,8-11,15,24H,5-7,12-14,16H2
InChIKeyIACVZZKLOPHLEZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide with MolForge

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Related Compounds

3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 21243328
3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243240
2-[4-[7-(hydroxymethyl)-1H-indol-3-yl]butyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol
CID 21243324
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide?
The IUPAC name of 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide (CID 21243271) is 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide?
The canonical SMILES for 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide is O=S1(=O)C2=C(CCN(CCCCc3c[nH]c4ccccc34)C2)c2ccccc21.
What is the InChIKey of 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide?
The InChIKey is IACVZZKLOPHLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-28(27)22-11-4-2-9-19(22)20-12-14-25(16-23(20)28)13-6-5-7-17-15-24-21-10-3-1-8-18(17)21/h1-4,8-11,15,24H,5-7,12-14,16H2.
What are the key properties of 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide?
2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide has a molecular weight of 392.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide is sourced from PubChem (CID 21243271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).