N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide

C27H31N3O3 — CID 89071315

About N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide

N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide (PubChem CID 89071315) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 89071315
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide
• SMILES: C=C1COc2ccc(C3(C(=O)Nc4ccc5c(c4)CC(C(C)(C)CNC(C)=O)N5)CC3)cc21
• InChI: InChI=1S/C27H31N3O3/c1-16-14-33-23-8-5-19(13-21(16)23)27(9-10-27)25(32)29-20-6-7-22-18(11-20)12-24(30-22)26(3,4)15-28-17(2)31/h5-8,11,13,24,30H,1,9-10,12,14-15H2,2-4H3,(H,28,31)(H,29,32)
• InChIKey: XDKICTRAYHROGJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide (CID 89071315) is N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide is C=C1COc2ccc(C3(C(=O)Nc4ccc5c(c4)CC(C(C)(C)CNC(C)=O)N5)CC3)cc21.

What is the InChIKey of N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide?

The InChIKey is XDKICTRAYHROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-16-14-33-23-8-5-19(13-21(16)23)27(9-10-27)25(32)29-20-6-7-22-18(11-20)12-24(30-22)26(3,4)15-28-17(2)31/h5-8,11,13,24,30H,1,9-10,12,14-15H2,2-4H3,(H,28,31)(H,29,32).

What are the key properties of N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide?

N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-acetamido-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-1-(3-methylidene-1-benzofuran-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 89071315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).