N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

C30H28N4O3 — CID 99981216

About N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide (PubChem CID 99981216) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
• PubChem CID: 99981216
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
• SMILES: Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21
• InChI: InChI=1S/C30H28N4O3/c1-32-18-22(24-10-5-6-11-27(24)32)15-25(31-29(36)21-8-3-2-4-9-21)30(37)33-16-20-14-23(19-33)26-12-7-13-28(35)34(26)17-20/h2-13,15,18,20,23H,14,16-17,19H2,1H3,(H,31,36)/b25-15-/t20-,23+/m1/s1
• InChIKey: FTDLLNORSWXINE-OULXKFTJSA-N
• XLogP: 3.76
• TPSA: 76.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide (CID 99981216) is N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide is Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21.

What is the InChIKey of N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The InChIKey is FTDLLNORSWXINE-OULXKFTJSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-32-18-22(24-10-5-6-11-27(24)32)15-25(31-29(36)21-8-3-2-4-9-21)30(37)33-16-20-14-23(19-33)26-12-7-13-28(35)34(26)17-20/h2-13,15,18,20,23H,14,16-17,19H2,1H3,(H,31,36)/b25-15-/t20-,23+/m1/s1.

What are the key properties of N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide has a molecular weight of 492.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 99981216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).