4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine

C20H23BrClN5O2 — CID 18629222

IUPAC4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine
SMILESCOCCC(COC)n1nnc2c(N3CCc4cc(Br)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C20H23BrClN5O2/c1-12-8-17-18(24-25-27(17)15(11-29-3)5-7-28-2)20(23-12)26-6-4-13-9-14(21)10-16(22)19(13)26/h8-10,15H,4-7,11H2,1-3H3
InChIKeyQQBVCAKPIWRQJK-UHFFFAOYSA-N
MW480.79 g/mol
LogP4.47
Rot. Bonds7

About 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine

4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine (PubChem CID 18629222) has the molecular formula C20H23BrClN5O2 and a molecular weight of 480.79 g/mol. Its IUPAC name is 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine
PubChem CID18629222
Molecular FormulaC20H23BrClN5O2
Molecular Weight480.79 g/mol
Exact Mass479.07
IUPAC Name4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine
SMILESCOCCC(COC)n1nnc2c(N3CCc4cc(Br)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C20H23BrClN5O2/c1-12-8-17-18(24-25-27(17)15(11-29-3)5-7-28-2)20(23-12)26-6-4-13-9-14(21)10-16(22)19(13)26/h8-10,15H,4-7,11H2,1-3H3
InChIKeyQQBVCAKPIWRQJK-UHFFFAOYSA-N
XLogP4.47
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.79
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine?
The IUPAC name of 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine (CID 18629222) is 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine.
What is the SMILES notation for 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine?
The canonical SMILES for 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine is COCCC(COC)n1nnc2c(N3CCc4cc(Br)cc(Cl)c43)nc(C)cc21.
What is the InChIKey of 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine?
The InChIKey is QQBVCAKPIWRQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5O2/c1-12-8-17-18(24-25-27(17)15(11-29-3)5-7-28-2)20(23-12)26-6-4-13-9-14(21)10-16(22)19(13)26/h8-10,15H,4-7,11H2,1-3H3.
What are the key properties of 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine?
4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine has a molecular weight of 480.79 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-7-chloro-2,3-dihydroindol-1-yl)-1-(1,4-dimethoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridine is sourced from PubChem (CID 18629222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).