2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one

C17H13N3O3 — CID 42598905

IUPAC2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4cccc([N+](=O)[O-])c4C3=O)ccc21
InChIInChI=1S/C17H13N3O3/c1-18-8-7-11-9-13(5-6-14(11)18)19-10-12-3-2-4-15(20(22)23)16(12)17(19)21/h2-9H,10H2,1H3
InChIKeySWSWRNLYXURLOL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.25
Rot. Bonds2

About 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one

2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one (PubChem CID 42598905) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one
PubChem CID42598905
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4cccc([N+](=O)[O-])c4C3=O)ccc21
InChIInChI=1S/C17H13N3O3/c1-18-8-7-11-9-13(5-6-14(11)18)19-10-12-3-2-4-15(20(22)23)16(12)17(19)21/h2-9H,10H2,1H3
InChIKeySWSWRNLYXURLOL-UHFFFAOYSA-N
XLogP3.25
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one (CID 42598905) is 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one is Cn1ccc2cc(N3Cc4cccc([N+](=O)[O-])c4C3=O)ccc21.
What is the InChIKey of 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one?
The InChIKey is SWSWRNLYXURLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-18-8-7-11-9-13(5-6-14(11)18)19-10-12-3-2-4-15(20(22)23)16(12)17(19)21/h2-9H,10H2,1H3.
What are the key properties of 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one?
2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one has a molecular weight of 307.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one is sourced from PubChem (CID 42598905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).