1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C20H23ClN4O — CID 16677481

IUPAC1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)n1
InChIInChI=1S/C20H23ClN4O/c1-13-10-14(2)25(23-13)8-3-4-20(26)24-9-7-16-17-11-15(21)5-6-18(17)22-19(16)12-24/h5-6,10-11,22H,3-4,7-9,12H2,1-2H3
InChIKeyGMNXEZPLVXLNRS-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.00
Rot. Bonds4

About 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 16677481) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID16677481
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)n1
InChIInChI=1S/C20H23ClN4O/c1-13-10-14(2)25(23-13)8-3-4-20(26)24-9-7-16-17-11-15(21)5-6-18(17)22-19(16)12-24/h5-6,10-11,22H,3-4,7-9,12H2,1-2H3
InChIKeyGMNXEZPLVXLNRS-UHFFFAOYSA-N
XLogP4.00
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.00
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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Related Compounds

5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
CID 166935735
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 70731465
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 124879396
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 110205500
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 16677481) is 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)n1.
What is the InChIKey of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is GMNXEZPLVXLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-13-10-14(2)25(23-13)8-3-4-20(26)24-9-7-16-17-11-15(21)5-6-18(17)22-19(16)12-24/h5-6,10-11,22H,3-4,7-9,12H2,1-2H3.
What are the key properties of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 370.88 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 16677481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).