2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H28N2O3 — CID 71209266

IUPAC2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-17-11-13-19(14-12-17)23-21-15-16-29(20-9-7-6-8-10-20)25(21)28-18(2)22(23)24(26(30)31)32-27(3,4)5/h6-16,24H,1-5H3,(H,30,31)
InChIKeyBPNPALCVSLRMEF-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.25
Rot. Bonds5

About 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209266) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209266
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-17-11-13-19(14-12-17)23-21-15-16-29(20-9-7-6-8-10-20)25(21)28-18(2)22(23)24(26(30)31)32-27(3,4)5/h6-16,24H,1-5H3,(H,30,31)
InChIKeyBPNPALCVSLRMEF-UHFFFAOYSA-N
XLogP6.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209193
2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71217218
(2S)-2-[2-methyl-4-(4-methylphenyl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155562851
2-[2-methyl-4-(4-methylphenyl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711965
2-[5-bromo-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601977
(2S)-2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209380
2-[2,6-dimethyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711821
2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711819
2-[4-(3-chloro-4-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036888
2-[2-methyl-4-(4-methylphenyl)-6-(4-phenylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123334191
2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 58125437
2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209266) is 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3-c2ccccc2)cc1.
What is the InChIKey of 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BPNPALCVSLRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-11-13-19(14-12-17)23-21-15-16-29(20-9-7-6-8-10-20)25(21)28-18(2)22(23)24(26(30)31)32-27(3,4)5/h6-16,24H,1-5H3,(H,30,31).
What are the key properties of 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 428.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).