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

C17H16N4O4 — CID 70128733

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
SMILESCC(C)c1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12
InChIInChI=1S/C17H16N4O4/c1-10(2)15-12-5-3-4-6-13(12)19-16(15)17(22)20-18-9-11-7-8-14(25-11)21(23)24/h3-10,19H,1-2H3,(H,20,22)
InChIKeyAOWPAJCVEFRLJK-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.56
Rot. Bonds5

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

N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide (PubChem CID 70128733) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
PubChem CID70128733
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
SMILESCC(C)c1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12
InChIInChI=1S/C17H16N4O4/c1-10(2)15-12-5-3-4-6-13(12)19-16(15)17(22)20-18-9-11-7-8-14(25-11)21(23)24/h3-10,19H,1-2H3,(H,20,22)
InChIKeyAOWPAJCVEFRLJK-UHFFFAOYSA-N
XLogP3.56
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.56
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 N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide (CID 70128733) is N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide is CC(C)c1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide?
The InChIKey is AOWPAJCVEFRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10(2)15-12-5-3-4-6-13(12)19-16(15)17(22)20-18-9-11-7-8-14(25-11)21(23)24/h3-10,19H,1-2H3,(H,20,22).
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide?
N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 70128733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).