2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C23H18FN5O2 — CID 137014375

IUPAC2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN(c1ccccc1F)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(C)c12
InChIInChI=1S/C23H18FN5O2/c1-28(18-8-4-3-7-15(18)24)19-9-5-6-13-21(27-29(2)22(13)19)17-12-16-20(26-17)14(23(30)31)10-11-25-16/h3-12,26H,1-2H3,(H,30,31)
InChIKeyVJKYNPUUXHEBTM-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.72
Rot. Bonds4

About 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 137014375) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID137014375
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN(c1ccccc1F)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(C)c12
InChIInChI=1S/C23H18FN5O2/c1-28(18-8-4-3-7-15(18)24)19-9-5-6-13-21(27-29(2)22(13)19)17-12-16-20(26-17)14(23(30)31)10-11-25-16/h3-12,26H,1-2H3,(H,30,31)
InChIKeyVJKYNPUUXHEBTM-UHFFFAOYSA-N
XLogP4.72
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 137014375) is 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is CN(c1ccccc1F)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(C)c12.
What is the InChIKey of 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is VJKYNPUUXHEBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-28(18-8-4-3-7-15(18)24)19-9-5-6-13-21(27-29(2)22(13)19)17-12-16-20(26-17)14(23(30)31)10-11-25-16/h3-12,26H,1-2H3,(H,30,31).
What are the key properties of 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 137014375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).