N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C22H18ClN3O5 — CID 1231821

About N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 1231821) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 1231821
• Molecular Formula: C22H18ClN3O5
• Molecular Weight: 439.86 g/mol
• Exact Mass: 439.09
• IUPAC Name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)NCc3cc4cc(Cl)ccc4[nH]3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H18ClN3O5/c1-13-2-6-20(19(8-13)26(28)29)30-12-17-4-7-21(31-17)22(27)24-11-16-10-14-9-15(23)3-5-18(14)25-16/h2-10,25H,11-12H2,1H3,(H,24,27)
• InChIKey: WUAQKVMYRLYKOC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 1231821) is N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)NCc3cc4cc(Cl)ccc4[nH]3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is WUAQKVMYRLYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-13-2-6-20(19(8-13)26(28)29)30-12-17-4-7-21(31-17)22(27)24-11-16-10-14-9-15(23)3-5-18(14)25-16/h2-10,25H,11-12H2,1H3,(H,24,27).

What are the key properties of N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 439.86 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 1231821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).