methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C15H12BrN3O2 — CID 70866061

IUPACmethyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ccc(Br)cc3)cnc2[nH]1
InChIInChI=1S/C15H12BrN3O2/c1-21-15(20)13-7-9-6-12(8-17-14(9)19-13)18-11-4-2-10(16)3-5-11/h2-8,18H,1H3,(H,17,19)
InChIKeyVSJHPEZHLSYZDW-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.86
Rot. Bonds3

About methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866061) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866061
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Namemethyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(Nc3ccc(Br)cc3)cnc2[nH]1
InChIInChI=1S/C15H12BrN3O2/c1-21-15(20)13-7-9-6-12(8-17-14(9)19-13)18-11-4-2-10(16)3-5-11/h2-8,18H,1H3,(H,17,19)
InChIKeyVSJHPEZHLSYZDW-UHFFFAOYSA-N
XLogP3.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866061) is methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(Nc3ccc(Br)cc3)cnc2[nH]1.
What is the InChIKey of methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is VSJHPEZHLSYZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-21-15(20)13-7-9-6-12(8-17-14(9)19-13)18-11-4-2-10(16)3-5-11/h2-8,18H,1H3,(H,17,19).
What are the key properties of methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 346.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromoanilino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).