(2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H35ClN2O4 — CID 142730185

About (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 142730185) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 142730185
• Molecular Formula: C28H35ClN2O4
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.23
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2CC2CC(C)(C)O2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H35ClN2O4/c1-15-17(3)31(14-20-13-28(7,8)34-20)25-21(15)23(18-9-11-19(29)12-10-18)22(16(2)30-25)24(26(32)33)35-27(4,5)6/h9-12,20,24H,13-14H2,1-8H3,(H,32,33)/t20?,24-/m0/s1
• InChIKey: LXUZOZULXUDTDR-JWIMYKKASA-N
• XLogP: 6.79
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 142730185) is (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2CC(C)(C)O2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LXUZOZULXUDTDR-JWIMYKKASA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-15-17(3)31(14-20-13-28(7,8)34-20)25-21(15)23(18-9-11-19(29)12-10-18)22(16(2)30-25)24(26(32)33)35-27(4,5)6/h9-12,20,24H,13-14H2,1-8H3,(H,32,33)/t20?,24-/m0/s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.05 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 142730185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).