4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine

C23H23N5O3 — CID 71569982

IUPAC4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
SMILESCn1ccc2cc(-c3cccc(CN4CCOc5nc([N+](=O)[O-])cn5CC4)c3)ccc21
InChIInChI=1S/C23H23N5O3/c1-25-8-7-20-14-19(5-6-21(20)25)18-4-2-3-17(13-18)15-26-9-10-27-16-22(28(29)30)24-23(27)31-12-11-26/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyNVNPLORHWHMQDQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.84
Rot. Bonds4

About 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine

4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine (PubChem CID 71569982) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine.

Molecular Properties

Compound Name4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
PubChem CID71569982
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
SMILESCn1ccc2cc(-c3cccc(CN4CCOc5nc([N+](=O)[O-])cn5CC4)c3)ccc21
InChIInChI=1S/C23H23N5O3/c1-25-8-7-20-14-19(5-6-21(20)25)18-4-2-3-17(13-18)15-26-9-10-27-16-22(28(29)30)24-23(27)31-12-11-26/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyNVNPLORHWHMQDQ-UHFFFAOYSA-N
XLogP3.84
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The IUPAC name of 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine (CID 71569982) is 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine.
What is the SMILES notation for 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The canonical SMILES for 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine is Cn1ccc2cc(-c3cccc(CN4CCOc5nc([N+](=O)[O-])cn5CC4)c3)ccc21.
What is the InChIKey of 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
The InChIKey is NVNPLORHWHMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-25-8-7-20-14-19(5-6-21(20)25)18-4-2-3-17(13-18)15-26-9-10-27-16-22(28(29)30)24-23(27)31-12-11-26/h2-8,13-14,16H,9-12,15H2,1H3.
What are the key properties of 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine?
4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine has a molecular weight of 417.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine is sourced from PubChem (CID 71569982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).