2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C29H30Cl2N2O3 — CID 71575974

IUPAC2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)C(C(=O)O)OC(C)(C)C)C)CC4=CC(=CC=C4)Cl)C
InChIInChI=1S/C29H30Cl2N2O3/c1-16-18(3)33(15-19-8-7-9-22(31)14-19)27-23(16)25(20-10-12-21(30)13-11-20)24(17(2)32-27)26(28(34)35)36-29(4,5)6/h7-14,26H,15H2,1-6H3,(H,34,35)
InChIKeySDGMFJRFLNSESS-UHFFFAOYSA-N
MW525.50 g/mol
LogP7.30
Rot. Bonds7

About 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 71575974) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID71575974
Molecular FormulaC29H30Cl2N2O3
Molecular Weight525.50 g/mol
Exact Mass524.16
IUPAC Name2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)C(C(=O)O)OC(C)(C)C)C)CC4=CC(=CC=C4)Cl)C
InChIInChI=1S/C29H30Cl2N2O3/c1-16-18(3)33(15-19-8-7-9-22(31)14-19)27-23(16)25(20-10-12-21(30)13-11-20)24(17(2)32-27)26(28(34)35)36-29(4,5)6/h7-14,26H,15H2,1-6H3,(H,34,35)
InChIKeySDGMFJRFLNSESS-UHFFFAOYSA-N
XLogP7.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity753

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 71575974) is 2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-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-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid is CC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)C(C(=O)O)OC(C)(C)C)C)CC4=CC(=CC=C4)Cl)C.
What is the InChIKey of 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is SDGMFJRFLNSESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-16-18(3)33(15-19-8-7-9-22(31)14-19)27-23(16)25(20-10-12-21(30)13-11-20)24(17(2)32-27)26(28(34)35)36-29(4,5)6/h7-14,26H,15H2,1-6H3,(H,34,35).
What are the key properties of 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 525.50 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 71575974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).