3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide

C15H12N4O4 — CID 70129825

IUPAC3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12
InChIInChI=1S/C15H12N4O4/c1-9-11-4-2-3-5-12(11)17-14(9)15(20)18-16-8-10-6-7-13(23-10)19(21)22/h2-8,17H,1H3,(H,18,20)
InChIKeyWPLNXHOWUHUHPA-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide

3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide (PubChem CID 70129825) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide
PubChem CID70129825
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12
InChIInChI=1S/C15H12N4O4/c1-9-11-4-2-3-5-12(11)17-14(9)15(20)18-16-8-10-6-7-13(23-10)19(21)22/h2-8,17H,1H3,(H,18,20)
InChIKeyWPLNXHOWUHUHPA-UHFFFAOYSA-N
XLogP2.74
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide?
The IUPAC name of 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide (CID 70129825) is 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide is Cc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12.
What is the InChIKey of 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide?
The InChIKey is WPLNXHOWUHUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-9-11-4-2-3-5-12(11)17-14(9)15(20)18-16-8-10-6-7-13(23-10)19(21)22/h2-8,17H,1H3,(H,18,20).
What are the key properties of 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide?
3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 70129825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).