2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H39NO6 — CID 153431189

About 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153431189) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 153431189
• Molecular Formula: C34H39NO6
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2ccc3c(c2C)CCCO3)ccc1C
• InChI: InChI=1S/C34H39NO6/c1-19-10-11-22(18-28(19)39-7)32(36)35-15-14-25-26(35)17-20(2)29(31(33(37)38)41-34(4,5)6)30(25)24-12-13-27-23(21(24)3)9-8-16-40-27/h10-13,17-18,31H,8-9,14-16H2,1-7H3,(H,37,38)
• InChIKey: MTFNXJHJXVWSCH-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153431189) is 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2ccc3c(c2C)CCCO3)ccc1C.

What is the InChIKey of 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MTFNXJHJXVWSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO6/c1-19-10-11-22(18-28(19)39-7)32(36)35-15-14-25-26(35)17-20(2)29(31(33(37)38)41-34(4,5)6)30(25)24-12-13-27-23(21(24)3)9-8-16-40-27/h10-13,17-18,31H,8-9,14-16H2,1-7H3,(H,37,38).

What are the key properties of 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 557.69 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153431189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).