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

C27H23ClN4O4 — CID 135526905

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

(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135526905) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 135526905
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCC(=O)/N=N/c2c(O)n(Cc3ccccc3Cl)c3ccccc23)cc1
• InChI: InChI=1S/C27H23ClN4O4/c1-36-20-13-10-18(11-14-20)12-15-24(33)29-16-25(34)30-31-26-21-7-3-5-9-23(21)32(27(26)35)17-19-6-2-4-8-22(19)28/h2-15,35H,16-17H2,1H3,(H,29,33)/b15-12+,31-30+
• InChIKey: ZVTFCVMZIPQPNQ-TXIORZEISA-N
• XLogP: 5.50
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	5.50
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 (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135526905) is (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)/N=N/c2c(O)n(Cc3ccccc3Cl)c3ccccc23)cc1.

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

The InChIKey is ZVTFCVMZIPQPNQ-TXIORZEISA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-36-20-13-10-18(11-14-20)12-15-24(33)29-16-25(34)30-31-26-21-7-3-5-9-23(21)32(27(26)35)17-19-6-2-4-8-22(19)28/h2-15,35H,16-17H2,1H3,(H,29,33)/b15-12+,31-30+.

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

(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 502.96 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135526905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).