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

C27H33ClN2O4 — CID 142730179

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

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 142730179) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 142730179
• Molecular Formula: C27H33ClN2O4
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.21
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2CC2(C)COC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H33ClN2O4/c1-15-17(3)30(12-27(7)13-33-14-27)24-20(15)22(18-8-10-19(28)11-9-18)21(16(2)29-24)23(25(31)32)34-26(4,5)6/h8-11,23H,12-14H2,1-7H3,(H,31,32)/t23-/m0/s1
• InChIKey: VUXLCJMKGLIGNA-QHCPKHFHSA-N
• XLogP: 6.26
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 142730179) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[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)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2(C)COC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is VUXLCJMKGLIGNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-15-17(3)30(12-27(7)13-33-14-27)24-20(15)22(18-8-10-19(28)11-9-18)21(16(2)29-24)23(25(31)32)34-26(4,5)6/h8-11,23H,12-14H2,1-7H3,(H,31,32)/t23-/m0/s1.

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

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 485.02 g/mol, XLogP of 6.26, 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)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 142730179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).