1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone

C19H22ClN3OS — CID 68737294

IUPAC1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)CCSCC(=O)c1ccc2[nH]c3nccc(Cl)c3c2c1
InChIInChI=1S/C19H22ClN3OS/c1-3-23(4-2)9-10-25-12-17(24)13-5-6-16-14(11-13)18-15(20)7-8-21-19(18)22-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)
InChIKeyVIBRVIBXGIWSMS-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.63
Rot. Bonds8

About 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone

1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone (PubChem CID 68737294) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone
PubChem CID68737294
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)CCSCC(=O)c1ccc2[nH]c3nccc(Cl)c3c2c1
InChIInChI=1S/C19H22ClN3OS/c1-3-23(4-2)9-10-25-12-17(24)13-5-6-16-14(11-13)18-15(20)7-8-21-19(18)22-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)
InChIKeyVIBRVIBXGIWSMS-UHFFFAOYSA-N
XLogP4.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
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-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The IUPAC name of 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone (CID 68737294) is 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone is CCN(CC)CCSCC(=O)c1ccc2[nH]c3nccc(Cl)c3c2c1.
What is the InChIKey of 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The InChIKey is VIBRVIBXGIWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-3-23(4-2)9-10-25-12-17(24)13-5-6-16-14(11-13)18-15(20)7-8-21-19(18)22-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone?
1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone has a molecular weight of 375.93 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[2-(diethylamino)ethylsulfanyl]ethanone is sourced from PubChem (CID 68737294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).