12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole

C19H18ClNS — CID 86076241

IUPAC12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESClCCCn1c2c(c3ccccc31)CCSc1ccccc1-2
InChIInChI=1S/C19H18ClNS/c20-11-5-12-21-17-8-3-1-6-14(17)15-10-13-22-18-9-4-2-7-16(18)19(15)21/h1-4,6-9H,5,10-13H2
InChIKeyFWCHUHJIFKBCTN-UHFFFAOYSA-N
MW327.88 g/mol
LogP5.59
Rot. Bonds3

About 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole

12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole (PubChem CID 86076241) has the molecular formula C19H18ClNS and a molecular weight of 327.88 g/mol. Its IUPAC name is 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole.

Molecular Properties

Compound Name12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
PubChem CID86076241
Molecular FormulaC19H18ClNS
Molecular Weight327.88 g/mol
Exact Mass327.08
IUPAC Name12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESClCCCn1c2c(c3ccccc31)CCSc1ccccc1-2
InChIInChI=1S/C19H18ClNS/c20-11-5-12-21-17-8-3-1-6-14(17)15-10-13-22-18-9-4-2-7-16(18)19(15)21/h1-4,6-9H,5,10-13H2
InChIKeyFWCHUHJIFKBCTN-UHFFFAOYSA-N
XLogP5.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The IUPAC name of 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole (CID 86076241) is 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole.
What is the SMILES notation for 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The canonical SMILES for 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole is ClCCCn1c2c(c3ccccc31)CCSc1ccccc1-2.
What is the InChIKey of 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The InChIKey is FWCHUHJIFKBCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNS/c20-11-5-12-21-17-8-3-1-6-14(17)15-10-13-22-18-9-4-2-7-16(18)19(15)21/h1-4,6-9H,5,10-13H2.
What are the key properties of 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole has a molecular weight of 327.88 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole is sourced from PubChem (CID 86076241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).