(2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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

C33H36ClNO6 — CID 139488977

About (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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 139488977) has the molecular formula C33H36ClNO6 and a molecular weight of 578.11 g/mol. Its IUPAC name is (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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: 139488977
• Molecular Formula: C33H36ClNO6
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.22
• IUPAC Name: (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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(Cl)ccc1C(=O)N1CCc2c1cc(C)c([C@H](OC(C)(C)C)C(=O)O)c2-c1ccc2c(c1C)CCCO2
• InChI: InChI=1S/C33H36ClNO6/c1-18-16-25-23(13-14-35(25)31(36)24-10-9-20(34)17-27(24)39-6)29(28(18)30(32(37)38)41-33(3,4)5)22-11-12-26-21(19(22)2)8-7-15-40-26/h9-12,16-17,30H,7-8,13-15H2,1-6H3,(H,37,38)/t30-/m0/s1
• InChIKey: AIFIOUKKBKDELJ-PMERELPUSA-N
• XLogP: 7.10
• 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	578.11
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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 139488977) is (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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(Cl)ccc1C(=O)N1CCc2c1cc(C)c([C@H](OC(C)(C)C)C(=O)O)c2-c1ccc2c(c1C)CCCO2.

What is the InChIKey of (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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 AIFIOUKKBKDELJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H36ClNO6/c1-18-16-25-23(13-14-35(25)31(36)24-10-9-20(34)17-27(24)39-6)29(28(18)30(32(37)38)41-33(3,4)5)22-11-12-26-21(19(22)2)8-7-15-40-26/h9-12,16-17,30H,7-8,13-15H2,1-6H3,(H,37,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[1-(4-chloro-2-methoxybenzoyl)-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-chloro-2-methoxybenzoyl)-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 578.11 g/mol, XLogP of 7.10, 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-chloro-2-methoxybenzoyl)-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 139488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).