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

C29H31ClN2O3 — CID 71575973

IUPAC2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2ccccc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31ClN2O3/c1-17-19(3)32(16-20-10-8-7-9-11-20)27-23(17)25(21-12-14-22(30)15-13-21)24(18(2)31-27)26(28(33)34)35-29(4,5)6/h7-15,26H,16H2,1-6H3,(H,33,34)
InChIKeyANLBIHWYOJYUAN-UHFFFAOYSA-N
MW491.03 g/mol
LogP7.27
Rot. Bonds6

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

2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575973) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575973
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2ccccc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31ClN2O3/c1-17-19(3)32(16-20-10-8-7-9-11-20)27-23(17)25(21-12-14-22(30)15-13-21)24(18(2)31-27)26(28(33)34)35-29(4,5)6/h7-15,26H,16H2,1-6H3,(H,33,34)
InChIKeyANLBIHWYOJYUAN-UHFFFAOYSA-N
XLogP7.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575973) is 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2Cc2ccccc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ANLBIHWYOJYUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-17-19(3)32(16-20-10-8-7-9-11-20)27-23(17)25(21-12-14-22(30)15-13-21)24(18(2)31-27)26(28(33)34)35-29(4,5)6/h7-15,26H,16H2,1-6H3,(H,33,34).
What are the key properties of 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 491.03 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).