methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate

C27H21BrN6O4 — CID 59038380

About methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate

methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate (PubChem CID 59038380) has the molecular formula C27H21BrN6O4 and a molecular weight of 573.41 g/mol. Its IUPAC name is methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
• PubChem CID: 59038380
• Molecular Formula: C27H21BrN6O4
• Molecular Weight: 573.41 g/mol
• Exact Mass: 572.08
• IUPAC Name: methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
• SMILES: COC(=O)/C(=C/c1ccc2n[nH]nc2c1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Br
• InChI: InChI=1S/C27H21BrN6O4/c1-38-27(37)24(12-15-5-8-22-23(11-15)33-34-32-22)31-26(36)19-7-6-16(13-20(19)28)25(35)30-14-17-3-2-4-21-18(17)9-10-29-21/h2-13,29H,14H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)/b24-12-
• InChIKey: FPHAJCXYYYOHFH-MSXFZWOLSA-N
• XLogP: 4.08
• TPSA: 141.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.41
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?

The IUPAC name of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate (CID 59038380) is methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1ccc2n[nH]nc2c1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Br.

What is the InChIKey of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?

The InChIKey is FPHAJCXYYYOHFH-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H21BrN6O4/c1-38-27(37)24(12-15-5-8-22-23(11-15)33-34-32-22)31-26(36)19-7-6-16(13-20(19)28)25(35)30-14-17-3-2-4-21-18(17)9-10-29-21/h2-13,29H,14H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)/b24-12-.

What are the key properties of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?

methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate has a molecular weight of 573.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 59038380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).