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

C29H33N3O3 — CID 139035060

IUPAC4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyXKLPRHHLSQBUIC-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.57
Rot. Bonds9

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

4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 139035060) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID139035060
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIInChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyXKLPRHHLSQBUIC-UHFFFAOYSA-N
XLogP6.57
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.57
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]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 139035060) is 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is CCN(CC)Cc1ccc(OC)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-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is XKLPRHHLSQBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34).
What are the key properties of 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 471.60 g/mol, XLogP of 6.57, 9 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]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 139035060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).