3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid

C17H12ClN3O2 — CID 22477512

IUPAC3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid
SMILESCn1cc(-c2cc3c(Cl)ccnc3[nH]2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12ClN3O2/c1-21-8-12(10-6-9(17(22)23)2-3-15(10)21)14-7-11-13(18)4-5-19-16(11)20-14/h2-8H,1H3,(H,19,20)(H,22,23)
InChIKeySWSNYMMQZWVXAI-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.07
Rot. Bonds2

About 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid

3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid (PubChem CID 22477512) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid
PubChem CID22477512
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid
SMILESCn1cc(-c2cc3c(Cl)ccnc3[nH]2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12ClN3O2/c1-21-8-12(10-6-9(17(22)23)2-3-15(10)21)14-7-11-13(18)4-5-19-16(11)20-14/h2-8H,1H3,(H,19,20)(H,22,23)
InChIKeySWSNYMMQZWVXAI-UHFFFAOYSA-N
XLogP4.07
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid (CID 22477512) is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid is Cn1cc(-c2cc3c(Cl)ccnc3[nH]2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid?
The InChIKey is SWSNYMMQZWVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-21-8-12(10-6-9(17(22)23)2-3-15(10)21)14-7-11-13(18)4-5-19-16(11)20-14/h2-8H,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid?
3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid has a molecular weight of 325.76 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 22477512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).