4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride

C23H23Cl3N4O — CID 68657578

IUPAC4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
SMILESCN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cn5)cc4=O)cc3n2C)C1.Cl.Cl
InChIInChI=1S/C23H21ClN4O.2ClH/c1-26-9-8-21-19(14-26)18-5-4-17(12-22(18)27(21)2)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20;;/h3-7,10-13H,8-9,14H2,1-2H3;2*1H
InChIKeyLQJBWGMIKHKEPX-UHFFFAOYSA-N
MW477.82 g/mol
LogP4.88
Rot. Bonds2

About 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride

4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride (PubChem CID 68657578) has the molecular formula C23H23Cl3N4O and a molecular weight of 477.82 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
PubChem CID68657578
Molecular FormulaC23H23Cl3N4O
Molecular Weight477.82 g/mol
Exact Mass476.09
IUPAC Name4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
SMILESCN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cn5)cc4=O)cc3n2C)C1.Cl.Cl
InChIInChI=1S/C23H21ClN4O.2ClH/c1-26-9-8-21-19(14-26)18-5-4-17(12-22(18)27(21)2)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20;;/h3-7,10-13H,8-9,14H2,1-2H3;2*1H
InChIKeyLQJBWGMIKHKEPX-UHFFFAOYSA-N
XLogP4.88
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride (CID 68657578) is 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride is CN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cn5)cc4=O)cc3n2C)C1.Cl.Cl.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride?
The InChIKey is LQJBWGMIKHKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O.2ClH/c1-26-9-8-21-19(14-26)18-5-4-17(12-22(18)27(21)2)28-10-7-15(11-23(28)29)20-6-3-16(24)13-25-20;;/h3-7,10-13H,8-9,14H2,1-2H3;2*1H.
What are the key properties of 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride?
4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride has a molecular weight of 477.82 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride is sourced from PubChem (CID 68657578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).