1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one

C18H19ClN4O — CID 70731465

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H19ClN4O/c19-13-4-5-16-14(11-13)15-12-22(10-6-17(15)21-16)18(24)3-1-8-23-9-2-7-20-23/h2,4-5,7,9,11,21H,1,3,6,8,10,12H2
InChIKeyVBGDHXSGLUYKSQ-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.38
Rot. Bonds4

About 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one (PubChem CID 70731465) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
PubChem CID70731465
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H19ClN4O/c19-13-4-5-16-14(11-13)15-12-22(10-6-17(15)21-16)18(24)3-1-8-23-9-2-7-20-23/h2,4-5,7,9,11,21H,1,3,6,8,10,12H2
InChIKeyVBGDHXSGLUYKSQ-UHFFFAOYSA-N
XLogP3.38
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.38
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

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 47066133
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
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 87019891
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 87036837

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one (CID 70731465) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one?
The InChIKey is VBGDHXSGLUYKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-13-4-5-16-14(11-13)15-12-22(10-6-17(15)21-16)18(24)3-1-8-23-9-2-7-20-23/h2,4-5,7,9,11,21H,1,3,6,8,10,12H2.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one has a molecular weight of 342.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 70731465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).