4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

C26H27N3O3 — CID 162650956

IUPAC4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)cc4)ccnc3[nH]2)c1
InChIInChI=1S/C26H27N3O3/c1-4-29(5-2)16-17-6-11-24(32-3)22(14-17)23-15-21-20(12-13-27-25(21)28-23)18-7-9-19(10-8-18)26(30)31/h6-15H,4-5,16H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyCPBCWNRUAMZVLS-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.45
Rot. Bonds8

About 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 162650956) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID162650956
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)cc4)ccnc3[nH]2)c1
InChIInChI=1S/C26H27N3O3/c1-4-29(5-2)16-17-6-11-24(32-3)22(14-17)23-15-21-20(12-13-27-25(21)28-23)18-7-9-19(10-8-18)26(30)31/h6-15H,4-5,16H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyCPBCWNRUAMZVLS-UHFFFAOYSA-N
XLogP5.45
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (CID 162650956) is 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)cc4)ccnc3[nH]2)c1.
What is the InChIKey of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is CPBCWNRUAMZVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-29(5-2)16-17-6-11-24(32-3)22(14-17)23-15-21-20(12-13-27-25(21)28-23)18-7-9-19(10-8-18)26(30)31/h6-15H,4-5,16H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 162650956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).