(2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide

C29H28N4O3 — CID 131725401

About (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide (PubChem CID 131725401) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide
• PubChem CID: 131725401
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide
• SMILES: C=CCON=C1C[C@@H](C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)N(C(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H28N4O3/c1-3-16-36-31-22-18-27(33(19-22)29(35)20-10-6-5-7-11-20)28(34)30-21-14-15-26-24(17-21)23-12-8-9-13-25(23)32(26)4-2/h3,5-15,17,27H,1,4,16,18-19H2,2H3,(H,30,34)/t27-/m0/s1
• InChIKey: GEXKXPRVGYNBJR-MHZLTWQESA-N
• XLogP: 5.23
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide (CID 131725401) is (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide is C=CCON=C1C[C@@H](C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)N(C(=O)c2ccccc2)C1.

What is the InChIKey of (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide?

The InChIKey is GEXKXPRVGYNBJR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-16-36-31-22-18-27(33(19-22)29(35)20-10-6-5-7-11-20)28(34)30-21-14-15-26-24(17-21)23-12-8-9-13-25(23)32(26)4-2/h3,5-15,17,27H,1,4,16,18-19H2,2H3,(H,30,34)/t27-/m0/s1.

What are the key properties of (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide?

(2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 131725401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).