[5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone

C37H40N4O4 — CID 58692253

About [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone

[5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 58692253) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
• PubChem CID: 58692253
• Molecular Formula: C37H40N4O4
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.30
• IUPAC Name: [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
• SMILES: CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4cc(NCc5ccc6c(c5)OCO6)ccc43)c2)CC1
• InChI: InChI=1S/C37H40N4O4/c1-26(2)45-34-9-4-3-8-33(34)40-18-16-39(17-19-40)24-28-6-5-7-30(20-28)37(42)41-15-14-29-22-31(11-12-32(29)41)38-23-27-10-13-35-36(21-27)44-25-43-35/h3-13,20-22,26,38H,14-19,23-25H2,1-2H3
• InChIKey: XRFVHTUZDXOFCS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?

The IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (CID 58692253) is [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?

The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4cc(NCc5ccc6c(c5)OCO6)ccc43)c2)CC1.

What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?

The InChIKey is XRFVHTUZDXOFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-26(2)45-34-9-4-3-8-33(34)40-18-16-39(17-19-40)24-28-6-5-7-30(20-28)37(42)41-15-14-29-22-31(11-12-32(29)41)38-23-27-10-13-35-36(21-27)44-25-43-35/h3-13,20-22,26,38H,14-19,23-25H2,1-2H3.

What are the key properties of [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?

[5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 604.75 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 58692253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).