1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole

C19H16N4O4 — CID 11152723

IUPAC1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole
SMILESCn1cc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H16N4O4/c1-20-10-12(16-8-14(22(24)25)3-5-18(16)20)7-13-11-21(2)19-6-4-15(23(26)27)9-17(13)19/h3-6,8-11H,7H2,1-2H3
InChIKeyAHHJCINSIYNQSZ-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.08
Rot. Bonds4

About 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole

1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole (PubChem CID 11152723) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole.

Molecular Properties

Compound Name1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole
PubChem CID11152723
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole
SMILESCn1cc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H16N4O4/c1-20-10-12(16-8-14(22(24)25)3-5-18(16)20)7-13-11-21(2)19-6-4-15(23(26)27)9-17(13)19/h3-6,8-11H,7H2,1-2H3
InChIKeyAHHJCINSIYNQSZ-UHFFFAOYSA-N
XLogP4.08
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole?
The IUPAC name of 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole (CID 11152723) is 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole.
What is the SMILES notation for 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole?
The canonical SMILES for 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole is Cn1cc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole?
The InChIKey is AHHJCINSIYNQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-20-10-12(16-8-14(22(24)25)3-5-18(16)20)7-13-11-21(2)19-6-4-15(23(26)27)9-17(13)19/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole?
1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole has a molecular weight of 364.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole is sourced from PubChem (CID 11152723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).