2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole

C16H19N3O2 — CID 59316072

IUPAC2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCCC1)CC3
InChIInChI=1S/C16H19N3O2/c20-19(21)12-5-6-15-13(9-12)14-10-18(8-7-16(14)17-15)11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8,10H2
InChIKeyRFBWHSKMQOMTHF-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.38
Rot. Bonds2

About 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 59316072) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID59316072
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCCC1)CC3
InChIInChI=1S/C16H19N3O2/c20-19(21)12-5-6-15-13(9-12)14-10-18(8-7-16(14)17-15)11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8,10H2
InChIKeyRFBWHSKMQOMTHF-UHFFFAOYSA-N
XLogP3.38
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.38
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 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 59316072) is 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCCC1)CC3.
What is the InChIKey of 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is RFBWHSKMQOMTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-19(21)12-5-6-15-13(9-12)14-10-18(8-7-16(14)17-15)11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8,10H2.
What are the key properties of 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 285.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 59316072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).