1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide

C25H27N3O3 — CID 59636915

About 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59636915) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 59636915
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
• SMILES: C=NCCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
• InChI: InChI=1S/C25H27N3O3/c1-24(2,10-11-26-3)22-13-16-12-18(5-6-19(16)28-22)27-23(29)25(8-9-25)17-4-7-20-21(14-17)31-15-30-20/h4-7,12-14,28H,3,8-11,15H2,1-2H3,(H,27,29)
• InChIKey: SYEYDEFMUKRCLX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 59636915) is 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide is C=NCCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is SYEYDEFMUKRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-24(2,10-11-26-3)22-13-16-12-18(5-6-19(16)28-22)27-23(29)25(8-9-25)17-4-7-20-21(14-17)31-15-30-20/h4-7,12-14,28H,3,8-11,15H2,1-2H3,(H,27,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59636915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).