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

C25H32BrN3O2 — CID 11677486

IUPAC1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol
SMILESCc1cc(N2CCC(C(O)CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C25H32BrN3O2/c1-15-11-20(26)12-16(2)24(15)29-14-17(3)23-21(13-18(4)27-25(23)29)28-8-5-19(6-9-28)22(31)7-10-30/h11-14,19,22,30-31H,5-10H2,1-4H3
InChIKeyIJZQVPUVVGCKBO-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.98
Rot. Bonds5

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

1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol (PubChem CID 11677486) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol
PubChem CID11677486
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol
SMILESCc1cc(N2CCC(C(O)CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C25H32BrN3O2/c1-15-11-20(26)12-16(2)24(15)29-14-17(3)23-21(13-18(4)27-25(23)29)28-8-5-19(6-9-28)22(31)7-10-30/h11-14,19,22,30-31H,5-10H2,1-4H3
InChIKeyIJZQVPUVVGCKBO-UHFFFAOYSA-N
XLogP4.98
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol?
The IUPAC name of 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol (CID 11677486) is 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol.
What is the SMILES notation for 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol?
The canonical SMILES for 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol is Cc1cc(N2CCC(C(O)CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol?
The InChIKey is IJZQVPUVVGCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-15-11-20(26)12-16(2)24(15)29-14-17(3)23-21(13-18(4)27-25(23)29)28-8-5-19(6-9-28)22(31)7-10-30/h11-14,19,22,30-31H,5-10H2,1-4H3.
What are the key properties of 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol?
1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol has a molecular weight of 486.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]propane-1,3-diol is sourced from PubChem (CID 11677486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).