8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C15H12ClN3O2S — CID 71937312

IUPAC8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc(N2CCc3[nH]c4ccc(Cl)cc4c3C2)s1
InChIInChI=1S/C15H12ClN3O2S/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14-3-4-15(22-14)19(20)21/h1-4,7,17H,5-6,8H2
InChIKeyYEZWLFFBXQOFGO-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.35
Rot. Bonds2

About 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 71937312) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID71937312
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc(N2CCc3[nH]c4ccc(Cl)cc4c3C2)s1
InChIInChI=1S/C15H12ClN3O2S/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14-3-4-15(22-14)19(20)21/h1-4,7,17H,5-6,8H2
InChIKeyYEZWLFFBXQOFGO-UHFFFAOYSA-N
XLogP4.35
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 71937312) is 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1ccc(N2CCc3[nH]c4ccc(Cl)cc4c3C2)s1.
What is the InChIKey of 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is YEZWLFFBXQOFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14-3-4-15(22-14)19(20)21/h1-4,7,17H,5-6,8H2.
What are the key properties of 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 333.80 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 71937312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).