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

C25H26N6O3 — CID 59129474

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

1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59129474) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 59129474
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(CCc1nn[nH]n1)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
• InChI: InChI=1S/C25H26N6O3/c1-24(2,8-7-22-28-30-31-29-22)21-12-15-11-17(4-5-18(15)27-21)26-23(32)25(9-10-25)16-3-6-19-20(13-16)34-14-33-19/h3-6,11-13,27H,7-10,14H2,1-2H3,(H,26,32)(H,28,29,30,31)
• InChIKey: IYNIXMDMIDSFRR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 59129474) is 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide is CC(C)(CCc1nn[nH]n1)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-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is IYNIXMDMIDSFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-24(2,8-7-22-28-30-31-29-22)21-12-15-11-17(4-5-18(15)27-21)26-23(32)25(9-10-25)16-3-6-19-20(13-16)34-14-33-19/h3-6,11-13,27H,7-10,14H2,1-2H3,(H,26,32)(H,28,29,30,31).

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

1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59129474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).