(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone

C21H18N2O3S — CID 52915170

IUPAC(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone
SMILESCCn1c2ccncc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C21H18N2O3S/c1-3-23-19-9-6-15(12-17(19)18-13-22-11-10-20(18)23)21(24)14-4-7-16(8-5-14)27(2,25)26/h4-13H,3H2,1-2H3
InChIKeyKVCNCAUKDLMKRX-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.84
Rot. Bonds4

About (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone

(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone (PubChem CID 52915170) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone
PubChem CID52915170
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone
SMILESCCn1c2ccncc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C21H18N2O3S/c1-3-23-19-9-6-15(12-17(19)18-13-22-11-10-20(18)23)21(24)14-4-7-16(8-5-14)27(2,25)26/h4-13H,3H2,1-2H3
InChIKeyKVCNCAUKDLMKRX-UHFFFAOYSA-N
XLogP3.84
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone?
The IUPAC name of (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone (CID 52915170) is (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone is CCn1c2ccncc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21.
What is the InChIKey of (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone?
The InChIKey is KVCNCAUKDLMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-23-19-9-6-15(12-17(19)18-13-22-11-10-20(18)23)21(24)14-4-7-16(8-5-14)27(2,25)26/h4-13H,3H2,1-2H3.
What are the key properties of (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone?
(5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone has a molecular weight of 378.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 52915170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).