2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine

C24H26N2OS — CID 21243237

IUPAC2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
SMILESCOc1ccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c2c1
InChIInChI=1S/C24H26N2OS/c1-27-18-9-10-22-21(14-18)17(15-25-22)6-4-5-12-26-13-11-20-19-7-2-3-8-23(19)28-24(20)16-26/h2-3,7-10,14-15,25H,4-6,11-13,16H2,1H3
InChIKeyBQTNAVDIBKNBKS-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine

2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine (PubChem CID 21243237) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
PubChem CID21243237
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
SMILESCOc1ccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c2c1
InChIInChI=1S/C24H26N2OS/c1-27-18-9-10-22-21(14-18)17(15-25-22)6-4-5-12-26-13-11-20-19-7-2-3-8-23(19)28-24(20)16-26/h2-3,7-10,14-15,25H,4-6,11-13,16H2,1H3
InChIKeyBQTNAVDIBKNBKS-UHFFFAOYSA-N
XLogP5.77
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
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 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine (CID 21243237) is 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine is COc1ccc2[nH]cc(CCCCN3CCc4c(sc5ccccc45)C3)c2c1.
What is the InChIKey of 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BQTNAVDIBKNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-27-18-9-10-22-21(14-18)17(15-25-22)6-4-5-12-26-13-11-20-19-7-2-3-8-23(19)28-24(20)16-26/h2-3,7-10,14-15,25H,4-6,11-13,16H2,1H3.
What are the key properties of 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine?
2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 390.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 21243237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).