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

C26H31ClN2O3 — CID 71575972

IUPAC2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2CC2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31ClN2O3/c1-14-16(3)29(13-17-7-8-17)24-20(14)22(18-9-11-19(27)12-10-18)21(15(2)28-24)23(25(30)31)32-26(4,5)6/h9-12,17,23H,7-8,13H2,1-6H3,(H,30,31)
InChIKeyYEABIHXNXAWOJT-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.63
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575972) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575972
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2CC2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31ClN2O3/c1-14-16(3)29(13-17-7-8-17)24-20(14)22(18-9-11-19(27)12-10-18)21(15(2)28-24)23(25(30)31)32-26(4,5)6/h9-12,17,23H,7-8,13H2,1-6H3,(H,30,31)
InChIKeyYEABIHXNXAWOJT-UHFFFAOYSA-N
XLogP6.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575972) is 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-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-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2CC2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YEABIHXNXAWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-14-16(3)29(13-17-7-8-17)24-20(14)22(18-9-11-19(27)12-10-18)21(15(2)28-24)23(25(30)31)32-26(4,5)6/h9-12,17,23H,7-8,13H2,1-6H3,(H,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.00 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).