(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone

C17H17ClN4O — CID 87036837

IUPAC(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)n[nH]1
InChIInChI=1S/C17H17ClN4O/c1-2-11-8-16(21-20-11)17(23)22-6-5-15-13(9-22)12-7-10(18)3-4-14(12)19-15/h3-4,7-8,19H,2,5-6,9H2,1H3,(H,20,21)
InChIKeyPNPBSEYVXCAARP-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.31
Rot. Bonds2

About (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone (PubChem CID 87036837) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
PubChem CID87036837
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)n[nH]1
InChIInChI=1S/C17H17ClN4O/c1-2-11-8-16(21-20-11)17(23)22-6-5-15-13(9-22)12-7-10(18)3-4-14(12)19-15/h3-4,7-8,19H,2,5-6,9H2,1H3,(H,20,21)
InChIKeyPNPBSEYVXCAARP-UHFFFAOYSA-N
XLogP3.31
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56889727
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
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
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70741965
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 70786279

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone (CID 87036837) is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone is CCc1cc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)n[nH]1.
What is the InChIKey of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone?
The InChIKey is PNPBSEYVXCAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-2-11-8-16(21-20-11)17(23)22-6-5-15-13(9-22)12-7-10(18)3-4-14(12)19-15/h3-4,7-8,19H,2,5-6,9H2,1H3,(H,20,21).
What are the key properties of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone?
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone has a molecular weight of 328.80 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 87036837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).