3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C18H18BrClN4 — CID 146272522

IUPAC3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c(Cl)c(Br)c4c3)cc2)CC1
InChIInChI=1S/C18H18BrClN4/c1-23-6-8-24(9-7-23)14-4-2-12(3-5-14)13-10-15-16(19)17(20)22-18(15)21-11-13/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyGQTDDQXQVHDCTL-UHFFFAOYSA-N
MW405.73 g/mol
LogP4.40
Rot. Bonds2

About 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146272522) has the molecular formula C18H18BrClN4 and a molecular weight of 405.73 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146272522
Molecular FormulaC18H18BrClN4
Molecular Weight405.73 g/mol
Exact Mass404.04
IUPAC Name3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c(Cl)c(Br)c4c3)cc2)CC1
InChIInChI=1S/C18H18BrClN4/c1-23-6-8-24(9-7-23)14-4-2-12(3-5-14)13-10-15-16(19)17(20)22-18(15)21-11-13/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyGQTDDQXQVHDCTL-UHFFFAOYSA-N
XLogP4.40
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 146272522) is 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCN(c2ccc(-c3cnc4[nH]c(Cl)c(Br)c4c3)cc2)CC1.
What is the InChIKey of 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GQTDDQXQVHDCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4/c1-23-6-8-24(9-7-23)14-4-2-12(3-5-14)13-10-15-16(19)17(20)22-18(15)21-11-13/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.73 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146272522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).