1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one

C47H56N8O3 — CID 91344603

IUPAC1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one
SMILESCC(C)C(=O)N1C(c2nc3ccc(CN4CCN(c5ccc6nc(C7CC8CCCCC8N7C(=O)C(C)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)CC2CCCCC21
InChIInChI=1S/C47H56N8O3/c1-28(2)45(56)54-39-15-9-7-13-32(39)24-41(54)43-48-35-19-17-30(23-37(35)50-43)27-52-21-22-53(47(52)58)34-18-20-36-38(26-34)51-44(49-36)42-25-33-14-8-10-16-40(33)55(42)46(57)29(3)31-11-5-4-6-12-31/h4-6,11-12,17-20,23,26,28-29,32-33,39-42H,7-10,13-16,21-22,24-25,27H2,1-3H3,(H,48,50)(H,49,51)
InChIKeyFXIFCBPEHIVAEV-UHFFFAOYSA-N
MW781.02 g/mol
LogP9.01
Rot. Bonds8

About 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one

1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one (PubChem CID 91344603) has the molecular formula C47H56N8O3 and a molecular weight of 781.02 g/mol. Its IUPAC name is 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one
PubChem CID91344603
Molecular FormulaC47H56N8O3
Molecular Weight781.02 g/mol
Exact Mass780.45
IUPAC Name1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one
SMILESCC(C)C(=O)N1C(c2nc3ccc(CN4CCN(c5ccc6nc(C7CC8CCCCC8N7C(=O)C(C)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)CC2CCCCC21
InChIInChI=1S/C47H56N8O3/c1-28(2)45(56)54-39-15-9-7-13-32(39)24-41(54)43-48-35-19-17-30(23-37(35)50-43)27-52-21-22-53(47(52)58)34-18-20-36-38(26-34)51-44(49-36)42-25-33-14-8-10-16-40(33)55(42)46(57)29(3)31-11-5-4-6-12-31/h4-6,11-12,17-20,23,26,28-29,32-33,39-42H,7-10,13-16,21-22,24-25,27H2,1-3H3,(H,48,50)(H,49,51)
InChIKeyFXIFCBPEHIVAEV-UHFFFAOYSA-N
XLogP9.01
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one?
The IUPAC name of 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one (CID 91344603) is 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one?
The canonical SMILES for 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one is CC(C)C(=O)N1C(c2nc3ccc(CN4CCN(c5ccc6nc(C7CC8CCCCC8N7C(=O)C(C)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)CC2CCCCC21.
What is the InChIKey of 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one?
The InChIKey is FXIFCBPEHIVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8O3/c1-28(2)45(56)54-39-15-9-7-13-32(39)24-41(54)43-48-35-19-17-30(23-37(35)50-43)27-52-21-22-53(47(52)58)34-18-20-36-38(26-34)51-44(49-36)42-25-33-14-8-10-16-40(33)55(42)46(57)29(3)31-11-5-4-6-12-31/h4-6,11-12,17-20,23,26,28-29,32-33,39-42H,7-10,13-16,21-22,24-25,27H2,1-3H3,(H,48,50)(H,49,51).
What are the key properties of 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one?
1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one has a molecular weight of 781.02 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]methyl]-3-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]imidazolidin-2-one is sourced from PubChem (CID 91344603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).