1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C15H13ClN6O3 — CID 87019891

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C15H13ClN6O3/c16-9-1-2-12-10(5-9)11-6-20(4-3-13(11)18-12)14(23)7-21-8-17-15(19-21)22(24)25/h1-2,5,8,18H,3-4,6-7H2
InChIKeyXGCXTRCWMFWIJD-UHFFFAOYSA-N
MW360.76 g/mol
LogP1.91
Rot. Bonds3

About 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 87019891) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID87019891
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C15H13ClN6O3/c16-9-1-2-12-10(5-9)11-6-20(4-3-13(11)18-12)14(23)7-21-8-17-15(19-21)22(24)25/h1-2,5,8,18H,3-4,6-7H2
InChIKeyXGCXTRCWMFWIJD-UHFFFAOYSA-N
XLogP1.91
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520
6-chloro-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazolin-4-one
CID 32692453
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
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-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 87036837
(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
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55930796
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 55930418

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 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) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is XGCXTRCWMFWIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c16-9-1-2-12-10(5-9)11-6-20(4-3-13(11)18-12)14(23)7-21-8-17-15(19-21)22(24)25/h1-2,5,8,18H,3-4,6-7H2.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 360.76 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 87019891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).