1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone

C27H29N5O3 — CID 59636813

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone (PubChem CID 59636813) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
• PubChem CID: 59636813
• Molecular Formula: C27H29N5O3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.23
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
• SMILES: CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2n1CCc1nn[nH]n1
• InChI: InChI=1S/C27H29N5O3/c1-26(2,3)23-14-18-12-17(4-6-20(18)32(23)11-8-25-28-30-31-29-25)13-24(33)27(9-10-27)19-5-7-21-22(15-19)35-16-34-21/h4-7,12,14-15H,8-11,13,16H2,1-3H3,(H,28,29,30,31)
• InChIKey: KFRHORONOLMXPS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone (CID 59636813) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2n1CCc1nn[nH]n1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone?

The InChIKey is KFRHORONOLMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-26(2,3)23-14-18-12-17(4-6-20(18)32(23)11-8-25-28-30-31-29-25)13-24(33)27(9-10-27)19-5-7-21-22(15-19)35-16-34-21/h4-7,12,14-15H,8-11,13,16H2,1-3H3,(H,28,29,30,31).

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone is sourced from PubChem (CID 59636813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).