N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide

C26H25N3O6S — CID 172566194

About N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide

N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 172566194) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
• PubChem CID: 172566194
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
• SMILES: C[C@@H]1C[C@]1(C)c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21NC(=O)c1ccc(S(C)(=O)=O)[nH]1
• InChI: InChI=1S/C26H25N3O6S/c1-13-12-24(13,2)14-7-8-15-19(11-14)35-26(32)16-5-4-6-17(27)21(16)22(30)25(15,26)29-23(31)18-9-10-20(28-18)36(3,33)34/h4-11,13,28,32H,12,27H2,1-3H3,(H,29,31)/t13-,24+,25-,26-/m1/s1
• InChIKey: CIMYPAUNZRLEJS-IRJWUMMUSA-N
• XLogP: 2.36
• TPSA: 151.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide (CID 172566194) is N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide is C[C@@H]1C[C@]1(C)c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21NC(=O)c1ccc(S(C)(=O)=O)[nH]1.

What is the InChIKey of N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide?

The InChIKey is CIMYPAUNZRLEJS-IRJWUMMUSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-13-12-24(13,2)14-7-8-15-19(11-14)35-26(32)16-5-4-6-17(27)21(16)22(30)25(15,26)29-23(31)18-9-10-20(28-18)36(3,33)34/h4-11,13,28,32H,12,27H2,1-3H3,(H,29,31)/t13-,24+,25-,26-/m1/s1.

What are the key properties of N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide?

N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4bR,9bR)-1-amino-7-[(1S,2R)-1,2-dimethylcyclopropyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 172566194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).