N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide

C17H20N4O3 — CID 71938416

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCN2CCCCC12)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H20N4O3/c22-17(19-12-7-9-20-8-2-1-5-14(12)20)13-10-11-4-3-6-15(21(23)24)16(11)18-13/h3-4,6,10,12,14,18H,1-2,5,7-9H2,(H,19,22)
InChIKeyYVOQNENHXLNBCJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.43
Rot. Bonds3

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide (PubChem CID 71938416) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
PubChem CID71938416
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCN2CCCCC12)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H20N4O3/c22-17(19-12-7-9-20-8-2-1-5-14(12)20)13-10-11-4-3-6-15(21(23)24)16(11)18-13/h3-4,6,10,12,14,18H,1-2,5,7-9H2,(H,19,22)
InChIKeyYVOQNENHXLNBCJ-UHFFFAOYSA-N
XLogP2.43
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide with MolForge

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Related Compounds

7-nitro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44556283
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 107362894
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
CID 102555785
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-(methylamino)-3-nitrobenzamide
CID 51081266
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
CID 100839712
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
CID 94814193
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide (CID 71938416) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide is O=C(NC1CCN2CCCCC12)c1cc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide?
The InChIKey is YVOQNENHXLNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-17(19-12-7-9-20-8-2-1-5-14(12)20)13-10-11-4-3-6-15(21(23)24)16(11)18-13/h3-4,6,10,12,14,18H,1-2,5,7-9H2,(H,19,22).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 71938416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).