1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

C17H15ClN4O — CID 90388367

IUPAC1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C17H15ClN4O/c1-8-15(9(2)22-21-8)11-6-13-10(7-14(11)23-3)16-12(20-13)4-5-19-17(16)18/h4-7,20H,1-3H3,(H,21,22)
InChIKeyQGSWOCCDAUKNAQ-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.39
Rot. Bonds2

About 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole (PubChem CID 90388367) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
PubChem CID90388367
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C17H15ClN4O/c1-8-15(9(2)22-21-8)11-6-13-10(7-14(11)23-3)16-12(20-13)4-5-19-17(16)18/h4-7,20H,1-3H3,(H,21,22)
InChIKeyQGSWOCCDAUKNAQ-UHFFFAOYSA-N
XLogP4.39
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole?
The IUPAC name of 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole (CID 90388367) is 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole?
The canonical SMILES for 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole is COc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12.
What is the InChIKey of 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole?
The InChIKey is QGSWOCCDAUKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-8-15(9(2)22-21-8)11-6-13-10(7-14(11)23-3)16-12(20-13)4-5-19-17(16)18/h4-7,20H,1-3H3,(H,21,22).
What are the key properties of 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole?
1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole has a molecular weight of 326.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-(3,5-dimethyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 90388367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).