2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H38N2O6 — CID 145450627

About 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 145450627) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 145450627
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(C(=O)c2ccc(C)nc2)CC3)c(C)c2c1OCCC2
• InChI: InChI=1S/C33H38N2O6/c1-18-15-25-23(12-13-35(25)31(36)21-11-10-19(2)34-17-21)28(27(18)30(32(37)38)41-33(4,5)6)24-16-26(39-7)29-22(20(24)3)9-8-14-40-29/h10-11,15-17,30H,8-9,12-14H2,1-7H3,(H,37,38)
• InChIKey: LNUIEZTZDDBKAZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 145450627) is 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(C(=O)c2ccc(C)nc2)CC3)c(C)c2c1OCCC2.

What is the InChIKey of 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LNUIEZTZDDBKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-18-15-25-23(12-13-35(25)31(36)21-11-10-19(2)34-17-21)28(27(18)30(32(37)38)41-33(4,5)6)24-16-26(39-7)29-22(20(24)3)9-8-14-40-29/h10-11,15-17,30H,8-9,12-14H2,1-7H3,(H,37,38).

What are the key properties of 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 558.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-methoxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 145450627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).