1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone

C16H15ClN2O2S — CID 46185917

IUPAC1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESO=C(CSCCCO)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C16H15ClN2O2S/c17-11-7-13-12-6-10(15(21)9-22-5-1-4-20)2-3-14(12)19-16(13)18-8-11/h2-3,6-8,20H,1,4-5,9H2,(H,18,19)
InChIKeyWBYZOBUZFMPXCQ-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.67
Rot. Bonds6

About 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone

1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone (PubChem CID 46185917) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone
PubChem CID46185917
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESO=C(CSCCCO)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C16H15ClN2O2S/c17-11-7-13-12-6-10(15(21)9-22-5-1-4-20)2-3-14(12)19-16(13)18-8-11/h2-3,6-8,20H,1,4-5,9H2,(H,18,19)
InChIKeyWBYZOBUZFMPXCQ-UHFFFAOYSA-N
XLogP3.67
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone?
The IUPAC name of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone (CID 46185917) is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone is O=C(CSCCCO)c1ccc2[nH]c3ncc(Cl)cc3c2c1.
What is the InChIKey of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone?
The InChIKey is WBYZOBUZFMPXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-11-7-13-12-6-10(15(21)9-22-5-1-4-20)2-3-14(12)19-16(13)18-8-11/h2-3,6-8,20H,1,4-5,9H2,(H,18,19).
What are the key properties of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone?
1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone has a molecular weight of 334.83 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone is sourced from PubChem (CID 46185917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).