prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate

C28H30N6O5 — CID 145425051

About prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate

prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate (PubChem CID 145425051) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
• PubChem CID: 145425051
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4nc(NC(=O)OC(C)(C)C)cn4C)cc3)cc2c1
• InChI: InChI=1S/C28H30N6O5/c1-6-13-38-26(36)30-20-11-12-21-18(14-20)15-22(31-21)17-7-9-19(10-8-17)29-25(35)24-32-23(16-34(24)5)33-27(37)39-28(2,3)4/h6-12,14-16,31H,1,13H2,2-5H3,(H,29,35)(H,30,36)(H,33,37)
• InChIKey: MBXRQHQLLOKMIH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate?

The IUPAC name of prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate (CID 145425051) is prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate is C=CCOC(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4nc(NC(=O)OC(C)(C)C)cn4C)cc3)cc2c1.

What is the InChIKey of prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate?

The InChIKey is MBXRQHQLLOKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-6-13-38-26(36)30-20-11-12-21-18(14-20)15-22(31-21)17-7-9-19(10-8-17)29-25(35)24-32-23(16-34(24)5)33-27(37)39-28(2,3)4/h6-12,14-16,31H,1,13H2,2-5H3,(H,29,35)(H,30,36)(H,33,37).

What are the key properties of prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate?

prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate has a molecular weight of 530.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 145425051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).