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

C28H29ClN2O3 — CID 71209475

IUPAC2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[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)nc3c2ccn3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN2O3/c1-17-6-10-20(11-7-17)24-22-14-15-31(16-19-8-12-21(29)13-9-19)26(22)30-18(2)23(24)25(27(32)33)34-28(3,4)5/h6-15,25H,16H2,1-5H3,(H,32,33)
InChIKeyYYAIBGWBXINXEY-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.96
Rot. Bonds6

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

2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209475) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209475
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[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)nc3c2ccn3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN2O3/c1-17-6-10-20(11-7-17)24-22-14-15-31(16-19-8-12-21(29)13-9-19)26(22)30-18(2)23(24)25(27(32)33)34-28(3,4)5/h6-15,25H,16H2,1-5H3,(H,32,33)
InChIKeyYYAIBGWBXINXEY-UHFFFAOYSA-N
XLogP6.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209475) is 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[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)nc3c2ccn3Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YYAIBGWBXINXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-17-6-10-20(11-7-17)24-22-14-15-31(16-19-8-12-21(29)13-9-19)26(22)30-18(2)23(24)25(27(32)33)34-28(3,4)5/h6-15,25H,16H2,1-5H3,(H,32,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 477.00 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).