N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

C27H22Cl2N4O4 — CID 3544064

About N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 3544064) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 3544064
• Molecular Formula: C27H22Cl2N4O4
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCC(=O)/N=N/c2c(O)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
• InChI: InChI=1S/C27H22Cl2N4O4/c1-37-19-10-6-17(7-11-19)9-13-24(34)30-15-25(35)31-32-26-20-4-2-3-5-23(20)33(27(26)36)16-18-8-12-21(28)22(29)14-18/h2-14,36H,15-16H2,1H3,(H,30,34)/b13-9?,32-31+
• InChIKey: DMNWEGVVBWXEAX-DUGYAWCBSA-N
• XLogP: 6.15
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 3544064) is N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCC(=O)/N=N/c2c(O)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1.

What is the InChIKey of N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is DMNWEGVVBWXEAX-DUGYAWCBSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c1-37-19-10-6-17(7-11-19)9-13-24(34)30-15-25(35)31-32-26-20-4-2-3-5-23(20)33(27(26)36)16-18-8-12-21(28)22(29)14-18/h2-14,36H,15-16H2,1H3,(H,30,34)/b13-9?,32-31+.

What are the key properties of N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?

N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 537.40 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).