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

C21H17ClN2O2S — CID 46185657

IUPAC1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone
SMILESO=C(CSCCOc1ccccc1)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C21H17ClN2O2S/c22-15-11-18-17-10-14(6-7-19(17)24-21(18)23-12-15)20(25)13-27-9-8-26-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13H2,(H,23,24)
InChIKeyPYYVUZXYENEBKL-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.36
Rot. Bonds7

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

1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone (PubChem CID 46185657) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone
PubChem CID46185657
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone
SMILESO=C(CSCCOc1ccccc1)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C21H17ClN2O2S/c22-15-11-18-17-10-14(6-7-19(17)24-21(18)23-12-15)20(25)13-27-9-8-26-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13H2,(H,23,24)
InChIKeyPYYVUZXYENEBKL-UHFFFAOYSA-N
XLogP5.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.36
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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Related Compounds

1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 46185917
(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-phenylmethanone
CID 66765937
3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid
CID 46185400
1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
CID 66766248
1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
CID 46185920
3-chloro-6-(2-phenylethenyl)-9H-pyrido[2,3-b]indole
CID 68627440
1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 31088964
2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
CID 87554755
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 86917021
9H-pyrido[2,3-b]indole-3-carboxamide
CID 69263092
2-(2-phenoxyethyl)pyrimidine-5-carboxylic acid
CID 82168730
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone?
The IUPAC name of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone (CID 46185657) is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone is O=C(CSCCOc1ccccc1)c1ccc2[nH]c3ncc(Cl)cc3c2c1.
What is the InChIKey of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone?
The InChIKey is PYYVUZXYENEBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-15-11-18-17-10-14(6-7-19(17)24-21(18)23-12-15)20(25)13-27-9-8-26-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13H2,(H,23,24).
What are the key properties of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone?
1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-(2-phenoxyethylsulfanyl)ethanone has a molecular weight of 396.90 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 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-(2-phenoxyethylsulfanyl)ethanone is sourced from PubChem (CID 46185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).