3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid

C23H25Br2N3O2 — CID 16717821

IUPAC3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid
SMILESCc1cc2c(c(C)cn2-c2ccc(Br)cc2Br)c(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C23H25Br2N3O2/c1-14-13-28(19-5-4-17(24)12-18(19)25)20-11-15(2)26-23(22(14)20)27-9-7-16(8-10-27)3-6-21(29)30/h4-5,11-13,16H,3,6-10H2,1-2H3,(H,29,30)
InChIKeyDTIMYTDAJQJHHX-UHFFFAOYSA-N
MW535.28 g/mol
LogP6.25
Rot. Bonds5

About 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid

3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid (PubChem CID 16717821) has the molecular formula C23H25Br2N3O2 and a molecular weight of 535.28 g/mol. Its IUPAC name is 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid
PubChem CID16717821
Molecular FormulaC23H25Br2N3O2
Molecular Weight535.28 g/mol
Exact Mass533.03
IUPAC Name3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid
SMILESCc1cc2c(c(C)cn2-c2ccc(Br)cc2Br)c(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C23H25Br2N3O2/c1-14-13-28(19-5-4-17(24)12-18(19)25)20-11-15(2)26-23(22(14)20)27-9-7-16(8-10-27)3-6-21(29)30/h4-5,11-13,16H,3,6-10H2,1-2H3,(H,29,30)
InChIKeyDTIMYTDAJQJHHX-UHFFFAOYSA-N
XLogP6.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.28
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid (CID 16717821) is 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid is Cc1cc2c(c(C)cn2-c2ccc(Br)cc2Br)c(N2CCC(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid?
The InChIKey is DTIMYTDAJQJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N3O2/c1-14-13-28(19-5-4-17(24)12-18(19)25)20-11-15(2)26-23(22(14)20)27-9-7-16(8-10-27)3-6-21(29)30/h4-5,11-13,16H,3,6-10H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid?
3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid has a molecular weight of 535.28 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,4-dibromophenyl)-3,6-dimethylpyrrolo[3,2-c]pyridin-4-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 16717821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).