2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C23H18ClN5O2 — CID 137014313

IUPAC2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN(c1ccc(Cl)cc1)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)n(C)nc12
InChIInChI=1S/C23H18ClN5O2/c1-28(14-8-6-13(24)7-9-14)19-5-3-4-15-21(19)27-29(2)22(15)18-12-17-20(26-18)16(23(30)31)10-11-25-17/h3-12,26H,1-2H3,(H,30,31)
InChIKeyVGUGXPVBNLAQCD-UHFFFAOYSA-N
MW431.88 g/mol
LogP5.24
Rot. Bonds4

About 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 137014313) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID137014313
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN(c1ccc(Cl)cc1)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)n(C)nc12
InChIInChI=1S/C23H18ClN5O2/c1-28(14-8-6-13(24)7-9-14)19-5-3-4-15-21(19)27-29(2)22(15)18-12-17-20(26-18)16(23(30)31)10-11-25-17/h3-12,26H,1-2H3,(H,30,31)
InChIKeyVGUGXPVBNLAQCD-UHFFFAOYSA-N
XLogP5.24
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 137014313) is 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is CN(c1ccc(Cl)cc1)c1cccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)n(C)nc12.
What is the InChIKey of 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is VGUGXPVBNLAQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c1-28(14-8-6-13(24)7-9-14)19-5-3-4-15-21(19)27-29(2)22(15)18-12-17-20(26-18)16(23(30)31)10-11-25-17/h3-12,26H,1-2H3,(H,30,31).
What are the key properties of 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 431.88 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 137014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).