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

C26H25N3O6S — CID 172566174

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

N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 172566174) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
• PubChem CID: 172566174
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
• SMILES: C[C@H](c1ccc2c(c1)O[C@@]1(O)c3cccc(N)c3C(=O)[C@@]21NC(=O)c1ccc(S(C)(=O)=O)[nH]1)C1CC1
• InChI: InChI=1S/C26H25N3O6S/c1-13(14-6-7-14)15-8-9-16-20(12-15)35-26(32)17-4-3-5-18(27)22(17)23(30)25(16,26)29-24(31)19-10-11-21(28-19)36(2,33)34/h3-5,8-14,28,32H,6-7,27H2,1-2H3,(H,29,31)/t13-,25-,26-/m0/s1
• InChIKey: XWUXWOUVDQCDTM-ZDGWMGJASA-N
• XLogP: 2.57
• TPSA: 151.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.57
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-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide (CID 172566174) is N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide.

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

The canonical SMILES for N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide is C[C@H](c1ccc2c(c1)O[C@@]1(O)c3cccc(N)c3C(=O)[C@@]21NC(=O)c1ccc(S(C)(=O)=O)[nH]1)C1CC1.

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

The InChIKey is XWUXWOUVDQCDTM-ZDGWMGJASA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-13(14-6-7-14)15-8-9-16-20(12-15)35-26(32)17-4-3-5-18(27)22(17)23(30)25(16,26)29-24(31)19-10-11-21(28-19)36(2,33)34/h3-5,8-14,28,32H,6-7,27H2,1-2H3,(H,29,31)/t13-,25-,26-/m0/s1.

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

N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-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 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 172566174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).