(5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate

C24H22N4O10 — CID 170857959

About (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate

(5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate (PubChem CID 170857959) has the molecular formula C24H22N4O10 and a molecular weight of 526.46 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate.

Molecular Properties

• Compound Name: (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate
• PubChem CID: 170857959
• Molecular Formula: C24H22N4O10
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.13
• IUPAC Name: (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate
• SMILES: COc1cc(C(=O)c2[nH]nc3c(NC(=O)OCc4ccc([N+](=O)[O-])o4)c(OC)ccc23)cc(OC)c1OC
• InChI: InChI=1S/C24H22N4O10/c1-33-15-7-6-14-19(21(15)25-24(30)37-11-13-5-8-18(38-13)28(31)32)26-27-20(14)22(29)12-9-16(34-2)23(36-4)17(10-12)35-3/h5-10H,11H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: BXTCBEKGCRTVMJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 177.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate?

The IUPAC name of (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate (CID 170857959) is (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate.

What is the SMILES notation for (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate?

The canonical SMILES for (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate is COc1cc(C(=O)c2[nH]nc3c(NC(=O)OCc4ccc([N+](=O)[O-])o4)c(OC)ccc23)cc(OC)c1OC.

What is the InChIKey of (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate?

The InChIKey is BXTCBEKGCRTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O10/c1-33-15-7-6-14-19(21(15)25-24(30)37-11-13-5-8-18(38-13)28(31)32)26-27-20(14)22(29)12-9-16(34-2)23(36-4)17(10-12)35-3/h5-10H,11H2,1-4H3,(H,25,30)(H,26,27).

What are the key properties of (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate?

(5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate has a molecular weight of 526.46 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate is sourced from PubChem (CID 170857959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).