1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

C17H13N3O2 — CID 11426319

IUPAC1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C17H13N3O2/c21-20(22)12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2
InChIKeyRXKUJSKBPAXEPN-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.47
Rot. Bonds2

About 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 11426319) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID11426319
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C17H13N3O2/c21-20(22)12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2
InChIKeyRXKUJSKBPAXEPN-UHFFFAOYSA-N
XLogP3.47
TPSA71.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 11426319) is 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is O=[N+]([O-])c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is RXKUJSKBPAXEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-20(22)12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2.
What are the key properties of 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 291.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 11426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).