2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid

C24H27BrClN3O2 — CID 142757756

IUPAC2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid
SMILESCc1cc(N2CCC(C(Cl)C(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H27BrClN3O2/c1-13-9-18(25)10-14(2)22(13)29-12-15(3)20-19(11-16(4)27-23(20)29)28-7-5-17(6-8-28)21(26)24(30)31/h9-12,17,21H,5-8H2,1-4H3,(H,30,31)
InChIKeyCGWDNDPEMHUFGH-UHFFFAOYSA-N
MW504.86 g/mol
LogP5.93
Rot. Bonds4

About 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid

2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid (PubChem CID 142757756) has the molecular formula C24H27BrClN3O2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid
PubChem CID142757756
Molecular FormulaC24H27BrClN3O2
Molecular Weight504.86 g/mol
Exact Mass503.10
IUPAC Name2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid
SMILESCc1cc(N2CCC(C(Cl)C(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H27BrClN3O2/c1-13-9-18(25)10-14(2)22(13)29-12-15(3)20-19(11-16(4)27-23(20)29)28-7-5-17(6-8-28)21(26)24(30)31/h9-12,17,21H,5-8H2,1-4H3,(H,30,31)
InChIKeyCGWDNDPEMHUFGH-UHFFFAOYSA-N
XLogP5.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid?
The IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid (CID 142757756) is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid.
What is the SMILES notation for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid?
The canonical SMILES for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid is Cc1cc(N2CCC(C(Cl)C(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid?
The InChIKey is CGWDNDPEMHUFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O2/c1-13-9-18(25)10-14(2)22(13)29-12-15(3)20-19(11-16(4)27-23(20)29)28-7-5-17(6-8-28)21(26)24(30)31/h9-12,17,21H,5-8H2,1-4H3,(H,30,31).
What are the key properties of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid?
2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid has a molecular weight of 504.86 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-2-chloroacetic acid is sourced from PubChem (CID 142757756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).