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

C19H22ClN3OS — CID 87554665

IUPAC1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)C(C)SCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C19H22ClN3OS/c1-4-23(5-2)12(3)25-11-17(24)13-6-8-16-15(10-13)14-7-9-18(20)22-19(14)21-16/h6-10,12H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyHPRAXMBEQMPPMF-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.97
Rot. Bonds7

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

1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone (PubChem CID 87554665) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
PubChem CID87554665
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)C(C)SCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C19H22ClN3OS/c1-4-23(5-2)12(3)25-11-17(24)13-6-8-16-15(10-13)14-7-9-18(20)22-19(14)21-16/h6-10,12H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyHPRAXMBEQMPPMF-UHFFFAOYSA-N
XLogP4.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone?
The IUPAC name of 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone (CID 87554665) is 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone is CCN(CC)C(C)SCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1.
What is the InChIKey of 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone?
The InChIKey is HPRAXMBEQMPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-4-23(5-2)12(3)25-11-17(24)13-6-8-16-15(10-13)14-7-9-18(20)22-19(14)21-16/h6-10,12H,4-5,11H2,1-3H3,(H,21,22).
What are the key properties of 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone?
1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone has a molecular weight of 375.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone is sourced from PubChem (CID 87554665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).