N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide

C26H25N3O6S — CID 162471210

IUPACN-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1c(S(C)(=O)=O)c[nH]c1C(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc([C@@H]3C[C@H]3C)ccc12
InChIInChI=1S/C26H25N3O6S/c1-12-9-15(12)14-7-8-16-19(10-14)35-26(32)17-5-4-6-18(27)21(17)23(30)25(16,26)29-24(31)22-13(2)20(11-28-22)36(3,33)34/h4-8,10-12,15,28,32H,9,27H2,1-3H3,(H,29,31)/t12-,15-,25-,26-/m1/s1
InChIKeyUKIGDJMOHGCBAE-QKWDTHCUSA-N
MW507.57 g/mol
LogP2.49
Rot. Bonds4

About N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide

N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 162471210) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID162471210
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC NameN-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1c(S(C)(=O)=O)c[nH]c1C(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc([C@@H]3C[C@H]3C)ccc12
InChIInChI=1S/C26H25N3O6S/c1-12-9-15(12)14-7-8-16-19(10-14)35-26(32)17-5-4-6-18(27)21(17)23(30)25(16,26)29-24(31)22-13(2)20(11-28-22)36(3,33)34/h4-8,10-12,15,28,32H,9,27H2,1-3H3,(H,29,31)/t12-,15-,25-,26-/m1/s1
InChIKeyUKIGDJMOHGCBAE-QKWDTHCUSA-N
XLogP2.49
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide (CID 162471210) is N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide is Cc1c(S(C)(=O)=O)c[nH]c1C(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc([C@@H]3C[C@H]3C)ccc12.
What is the InChIKey of N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is UKIGDJMOHGCBAE-QKWDTHCUSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-12-9-15(12)14-7-8-16-19(10-14)35-26(32)17-5-4-6-18(27)21(17)23(30)25(16,26)29-24(31)22-13(2)20(11-28-22)36(3,33)34/h4-8,10-12,15,28,32H,9,27H2,1-3H3,(H,29,31)/t12-,15-,25-,26-/m1/s1.
What are the key properties of N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.49, 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-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).