6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline

C18H16N4O4 — CID 11501221

IUPAC6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline
SMILESCOc1cc2nncc(N3CCc4cc([N+](=O)[O-])ccc43)c2cc1OC
InChIInChI=1S/C18H16N4O4/c1-25-17-8-13-14(9-18(17)26-2)20-19-10-16(13)21-6-5-11-7-12(22(23)24)3-4-15(11)21/h3-4,7-10H,5-6H2,1-2H3
InChIKeyFIJSPTJUNAZLPX-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.25
Rot. Bonds4

About 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline

6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline (PubChem CID 11501221) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline
PubChem CID11501221
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline
SMILESCOc1cc2nncc(N3CCc4cc([N+](=O)[O-])ccc43)c2cc1OC
InChIInChI=1S/C18H16N4O4/c1-25-17-8-13-14(9-18(17)26-2)20-19-10-16(13)21-6-5-11-7-12(22(23)24)3-4-15(11)21/h3-4,7-10H,5-6H2,1-2H3
InChIKeyFIJSPTJUNAZLPX-UHFFFAOYSA-N
XLogP3.25
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.25
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 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline?
The IUPAC name of 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline (CID 11501221) is 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline.
What is the SMILES notation for 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline?
The canonical SMILES for 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline is COc1cc2nncc(N3CCc4cc([N+](=O)[O-])ccc43)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline?
The InChIKey is FIJSPTJUNAZLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-25-17-8-13-14(9-18(17)26-2)20-19-10-16(13)21-6-5-11-7-12(22(23)24)3-4-15(11)21/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline?
6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline has a molecular weight of 352.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(5-nitro-2,3-dihydroindol-1-yl)cinnoline is sourced from PubChem (CID 11501221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).