N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide

C29H21IN4O4 — CID 71096513

About N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide

N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 71096513) has the molecular formula C29H21IN4O4 and a molecular weight of 616.42 g/mol. Its IUPAC name is N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 71096513
• Molecular Formula: C29H21IN4O4
• Molecular Weight: 616.42 g/mol
• Exact Mass: 616.06
• IUPAC Name: N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c[nH]c2c1C1(I)CCN(C(=O)c3cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)C1=CC2=O
• InChI: InChI=1S/C29H21IN4O4/c1-15-14-31-26-21(35)13-24-29(30,25(15)26)8-9-34(24)28(37)20-11-17-10-18(6-7-19(17)33-20)32-27(36)23-12-16-4-2-3-5-22(16)38-23/h2-7,10-14,31,33H,8-9H2,1H3,(H,32,36)
• InChIKey: FOVMCYMFVXRPNM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 111.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide (CID 71096513) is N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide is Cc1c[nH]c2c1C1(I)CCN(C(=O)c3cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)C1=CC2=O.

What is the InChIKey of N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide?

The InChIKey is FOVMCYMFVXRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21IN4O4/c1-15-14-31-26-21(35)13-24-29(30,25(15)26)8-9-34(24)28(37)20-11-17-10-18(6-7-19(17)33-20)32-27(36)23-12-16-4-2-3-5-22(16)38-23/h2-7,10-14,31,33H,8-9H2,1H3,(H,32,36).

What are the key properties of N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide?

N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 616.42 g/mol, XLogP of 6.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71096513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).