(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone

C20H13ClF2N2O3S — CID 162084478

IUPAC(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F
InChIInChI=1S/C20H13ClF2N2O3S/c1-29(27,28)9-11-2-4-15(22)17(18(11)23)19(26)10-3-5-16-13(6-10)14-7-12(21)8-24-20(14)25-16/h2-8H,9H2,1H3,(H,24,25)
InChIKeyAEWFKOICOUHPQP-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.42
Rot. Bonds4

About (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone

(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 162084478) has the molecular formula C20H13ClF2N2O3S and a molecular weight of 434.85 g/mol. Its IUPAC name is (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone
PubChem CID162084478
Molecular FormulaC20H13ClF2N2O3S
Molecular Weight434.85 g/mol
Exact Mass434.03
IUPAC Name(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F
InChIInChI=1S/C20H13ClF2N2O3S/c1-29(27,28)9-11-2-4-15(22)17(18(11)23)19(26)10-3-5-16-13(6-10)14-7-12(21)8-24-20(14)25-16/h2-8H,9H2,1H3,(H,24,25)
InChIKeyAEWFKOICOUHPQP-UHFFFAOYSA-N
XLogP4.42
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone (CID 162084478) is (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F.
What is the InChIKey of (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is AEWFKOICOUHPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O3S/c1-29(27,28)9-11-2-4-15(22)17(18(11)23)19(26)10-3-5-16-13(6-10)14-7-12(21)8-24-20(14)25-16/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone?
(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 434.85 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-9H-pyrido[2,3-b]indol-6-yl)-[2,6-difluoro-3-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 162084478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).