4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

C28H31N3O2 — CID 162661255

IUPAC4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C28H31N3O2/c1-5-31(6-2)17-19-8-7-9-21(14-19)26-16-25-22(12-13-29-27(25)30-26)20-10-11-23(28(32)33)24(15-20)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,30)(H,32,33)
InChIKeyRNEDMSDZNCVFFU-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.56
Rot. Bonds8

About 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162661255) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID162661255
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C28H31N3O2/c1-5-31(6-2)17-19-8-7-9-21(14-19)26-16-25-22(12-13-29-27(25)30-26)20-10-11-23(28(32)33)24(15-20)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,30)(H,32,33)
InChIKeyRNEDMSDZNCVFFU-UHFFFAOYSA-N
XLogP6.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 162661255) is 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is CCN(CC)Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1.
What is the InChIKey of 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is RNEDMSDZNCVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-31(6-2)17-19-8-7-9-21(14-19)26-16-25-22(12-13-29-27(25)30-26)20-10-11-23(28(32)33)24(15-20)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,30)(H,32,33).
What are the key properties of 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 441.58 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162661255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).