3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one

C22H16ClFN4O — CID 66997986

IUPAC3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one
SMILESCn1c(=O)c(-c2ccc(Cl)cc2F)cc2c3cc(-c4ccn[nH]4)ccc3n(C)c21
InChIInChI=1S/C22H16ClFN4O/c1-27-20-6-3-12(19-7-8-25-26-19)9-15(20)16-11-17(22(29)28(2)21(16)27)14-5-4-13(23)10-18(14)24/h3-11H,1-2H3,(H,25,26)
InChIKeyKHOBLIXBWFBZKS-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.88
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one

3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one (PubChem CID 66997986) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one
PubChem CID66997986
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one
SMILESCn1c(=O)c(-c2ccc(Cl)cc2F)cc2c3cc(-c4ccn[nH]4)ccc3n(C)c21
InChIInChI=1S/C22H16ClFN4O/c1-27-20-6-3-12(19-7-8-25-26-19)9-15(20)16-11-17(22(29)28(2)21(16)27)14-5-4-13(23)10-18(14)24/h3-11H,1-2H3,(H,25,26)
InChIKeyKHOBLIXBWFBZKS-UHFFFAOYSA-N
XLogP4.88
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one (CID 66997986) is 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one is Cn1c(=O)c(-c2ccc(Cl)cc2F)cc2c3cc(-c4ccn[nH]4)ccc3n(C)c21.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one?
The InChIKey is KHOBLIXBWFBZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c1-27-20-6-3-12(19-7-8-25-26-19)9-15(20)16-11-17(22(29)28(2)21(16)27)14-5-4-13(23)10-18(14)24/h3-11H,1-2H3,(H,25,26).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one?
3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one has a molecular weight of 406.85 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1,9-dimethyl-6-(1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one is sourced from PubChem (CID 66997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).