(2S)-2-[1-(4-methoxy-3-methylphenyl)-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

C33H39NO5 — CID 139488913

About (2S)-2-[1-(4-methoxy-3-methylphenyl)-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

(2S)-2-[1-(4-methoxy-3-methylphenyl)-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 139488913) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S)-2-[1-(4-methoxy-3-methylphenyl)-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: (2S)-2-[1-(4-methoxy-3-methylphenyl)-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: 139488913
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: (2S)-2-[1-(4-methoxy-3-methylphenyl)-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: COc1ccc(N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2ccc3c(c2C)CCCO3)cc1C
• InChI: InChI=1S/C33H39NO5/c1-19-17-22(10-12-27(19)37-7)34-15-14-25-26(34)18-20(2)29(31(32(35)36)39-33(4,5)6)30(25)24-11-13-28-23(21(24)3)9-8-16-38-28/h10-13,17-18,31H,8-9,14-16H2,1-7H3,(H,35,36)/t31-/m0/s1
• InChIKey: BFMGXDQLWPOEOK-HKBQPEDESA-N
• XLogP: 7.25
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 139488913) is (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 COc1ccc(N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2ccc3c(c2C)CCCO3)cc1C.

What is the InChIKey of (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 BFMGXDQLWPOEOK-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39NO5/c1-19-17-22(10-12-27(19)37-7)34-15-14-25-26(34)18-20(2)29(31(32(35)36)39-33(4,5)6)30(25)24-11-13-28-23(21(24)3)9-8-16-38-28/h10-13,17-18,31H,8-9,14-16H2,1-7H3,(H,35,36)/t31-/m0/s1.

What are the key properties of (2S)-2-[1-(4-methoxy-3-methylphenyl)-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?

(2S)-2-[1-(4-methoxy-3-methylphenyl)-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 529.68 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(4-methoxy-3-methylphenyl)-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 139488913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).