2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H18N6O2 — CID 155537741

IUPAC2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=1S/C20H18N6O2/c27-26(28)20-8-4-3-7-19(20)25-12-14(22-23-25)11-24-10-9-16-15-5-1-2-6-17(15)21-18(16)13-24/h1-8,12,21H,9-11,13H2
InChIKeyBAQUYKKKIRCVFR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.22
Rot. Bonds4

About 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155537741) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155537741
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=1S/C20H18N6O2/c27-26(28)20-8-4-3-7-19(20)25-12-14(22-23-25)11-24-10-9-16-15-5-1-2-6-17(15)21-18(16)13-24/h1-8,12,21H,9-11,13H2
InChIKeyBAQUYKKKIRCVFR-UHFFFAOYSA-N
XLogP3.22
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155537741) is 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=[N+]([O-])c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1.
What is the InChIKey of 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BAQUYKKKIRCVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c27-26(28)20-8-4-3-7-19(20)25-12-14(22-23-25)11-24-10-9-16-15-5-1-2-6-17(15)21-18(16)13-24/h1-8,12,21H,9-11,13H2.
What are the key properties of 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 374.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).