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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Related Compounds

tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
CID 44579722
1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
CID 44579676
9-(3-chloropropyl)carbazole
CID 14737436
N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 131738171
9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 59676060
9-(6-chlorohexyl)carbazole
CID 63465812
5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
CID 11545552
11-[2-(dimethylamino)ethyl]-6H-thiochromeno[4,3-b]indol-8-ol
CID 11638405
10-(6-chlorohexyl)acridin-9-one
CID 44566069
2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 71618561
4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
CID 155782183
(5Z)-5-(2,3-dihydrothiochromen-4-ylidene)-1,3-thiazolidine-2,4-dione
CID 88657751

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).