N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C35H31ClN4O3 — CID 126408993

About N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408993) has the molecular formula C35H31ClN4O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408993
• Molecular Formula: C35H31ClN4O3
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)o2)cc1
• InChI: InChI=1S/C35H31ClN4O3/c1-23-12-13-24(2)40(23)27-14-16-28(17-15-27)42-22-29-18-19-34(43-29)35(41)38-37-20-31-25(3)39(33-11-7-5-9-30(31)33)21-26-8-4-6-10-32(26)36/h4-20H,21-22H2,1-3H3,(H,38,41)/b37-20+
• InChIKey: QEDRBNSQQPEGNQ-HASSKWOGSA-N
• XLogP: 7.99
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408993) is N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)o2)cc1.

What is the InChIKey of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is QEDRBNSQQPEGNQ-HASSKWOGSA-N. The full InChI is InChI=1S/C35H31ClN4O3/c1-23-12-13-24(2)40(23)27-14-16-28(17-15-27)42-22-29-18-19-34(43-29)35(41)38-37-20-31-25(3)39(33-11-7-5-9-30(31)33)21-26-8-4-6-10-32(26)36/h4-20H,21-22H2,1-3H3,(H,38,41)/b37-20+.

What are the key properties of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).