(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone

C17H13Cl2N3O2 — CID 167850729

IUPAC(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C17H13Cl2N3O2/c18-11-6-12-13-9-21(17(23)10-2-1-4-22(24)8-10)5-3-15(13)20-16(12)14(19)7-11/h1-2,4,6-8,20H,3,5,9H2
InChIKeyRXFRILRPVRFPIG-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.31
Rot. Bonds1

About (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone

(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 167850729) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID167850729
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C17H13Cl2N3O2/c18-11-6-12-13-9-21(17(23)10-2-1-4-22(24)8-10)5-3-15(13)20-16(12)14(19)7-11/h1-2,4,6-8,20H,3,5,9H2
InChIKeyRXFRILRPVRFPIG-UHFFFAOYSA-N
XLogP3.31
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone (CID 167850729) is (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone is O=C(c1ccc[n+]([O-])c1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is RXFRILRPVRFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-11-6-12-13-9-21(17(23)10-2-1-4-22(24)8-10)5-3-15(13)20-16(12)14(19)7-11/h1-2,4,6-8,20H,3,5,9H2.
What are the key properties of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone?
(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 362.22 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 167850729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).