4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

C28H31N3O3 — CID 162668481

IUPAC4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1ccc(O)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C28H31N3O3/c1-5-31(6-2)16-18-7-10-26(32)24(13-18)25-15-23-20(11-12-29-27(23)30-25)19-8-9-21(28(33)34)22(14-19)17(3)4/h7-15,17,32H,5-6,16H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyKYKPWELTATVXGB-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.27
Rot. Bonds8

About 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162668481) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID162668481
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1ccc(O)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C28H31N3O3/c1-5-31(6-2)16-18-7-10-26(32)24(13-18)25-15-23-20(11-12-29-27(23)30-25)19-8-9-21(28(33)34)22(14-19)17(3)4/h7-15,17,32H,5-6,16H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyKYKPWELTATVXGB-UHFFFAOYSA-N
XLogP6.27
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 162668481) is 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is CCN(CC)Cc1ccc(O)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1.
What is the InChIKey of 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is KYKPWELTATVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-5-31(6-2)16-18-7-10-26(32)24(13-18)25-15-23-20(11-12-29-27(23)30-25)19-8-9-21(28(33)34)22(14-19)17(3)4/h7-15,17,32H,5-6,16H2,1-4H3,(H,29,30)(H,33,34).
What are the key properties of 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 457.57 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(diethylaminomethyl)-2-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162668481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).