1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one

C23H30N4O — CID 46964905

IUPAC1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
SMILESCc1ccc2c3c([nH]c2c1C)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)C3
InChIInChI=1S/C23H30N4O/c1-13-7-8-19-20-12-26(10-9-21(20)24-23(19)15(13)3)22(28)11-14(2)27-18(6)16(4)17(5)25-27/h7-8,14,24H,9-12H2,1-6H3
InChIKeyXQLFRASZMYMASP-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.44
Rot. Bonds3

About 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one

1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one (PubChem CID 46964905) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
PubChem CID46964905
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
SMILESCc1ccc2c3c([nH]c2c1C)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)C3
InChIInChI=1S/C23H30N4O/c1-13-7-8-19-20-12-26(10-9-21(20)24-23(19)15(13)3)22(28)11-14(2)27-18(6)16(4)17(5)25-27/h7-8,14,24H,9-12H2,1-6H3
InChIKeyXQLFRASZMYMASP-UHFFFAOYSA-N
XLogP4.44
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one (CID 46964905) is 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one is Cc1ccc2c3c([nH]c2c1C)CCN(C(=O)CC(C)n1nc(C)c(C)c1C)C3.
What is the InChIKey of 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The InChIKey is XQLFRASZMYMASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-13-7-8-19-20-12-26(10-9-21(20)24-23(19)15(13)3)22(28)11-14(2)27-18(6)16(4)17(5)25-27/h7-8,14,24H,9-12H2,1-6H3.
What are the key properties of 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 46964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).