8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole

C15H17BrClNS — CID 176902600

IUPAC8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole
SMILESClCCCCn1c2c(c3cc(Br)ccc31)CSCC2
InChIInChI=1S/C15H17BrClNS/c16-11-3-4-14-12(9-11)13-10-19-8-5-15(13)18(14)7-2-1-6-17/h3-4,9H,1-2,5-8,10H2
InChIKeySFATVFUGBXTECX-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.21
Rot. Bonds4

About 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole

8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole (PubChem CID 176902600) has the molecular formula C15H17BrClNS and a molecular weight of 358.73 g/mol. Its IUPAC name is 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole.

Molecular Properties

Compound Name8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole
PubChem CID176902600
Molecular FormulaC15H17BrClNS
Molecular Weight358.73 g/mol
Exact Mass357.00
IUPAC Name8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole
SMILESClCCCCn1c2c(c3cc(Br)ccc31)CSCC2
InChIInChI=1S/C15H17BrClNS/c16-11-3-4-14-12(9-11)13-10-19-8-5-15(13)18(14)7-2-1-6-17/h3-4,9H,1-2,5-8,10H2
InChIKeySFATVFUGBXTECX-UHFFFAOYSA-N
XLogP5.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole?
The IUPAC name of 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole (CID 176902600) is 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole.
What is the SMILES notation for 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole?
The canonical SMILES for 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole is ClCCCCn1c2c(c3cc(Br)ccc31)CSCC2.
What is the InChIKey of 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole?
The InChIKey is SFATVFUGBXTECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNS/c16-11-3-4-14-12(9-11)13-10-19-8-5-15(13)18(14)7-2-1-6-17/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole?
8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole has a molecular weight of 358.73 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole is sourced from PubChem (CID 176902600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).