4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine

C19H21Br2N5O — CID 12050980

IUPAC4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine
SMILESCC[C@H](COC)n1nnc2c(N3CCc4cc(Br)cc(Br)c43)nc(C)cc21
InChIInChI=1S/C19H21Br2N5O/c1-4-14(10-27-3)26-16-7-11(2)22-19(17(16)23-24-26)25-6-5-12-8-13(20)9-15(21)18(12)25/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1
InChIKeyPGPGNCXEICWWAB-CQSZACIVSA-N
MW495.22 g/mol
LogP4.95
Rot. Bonds5

About 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine

4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine (PubChem CID 12050980) has the molecular formula C19H21Br2N5O and a molecular weight of 495.22 g/mol. Its IUPAC name is 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine
PubChem CID12050980
Molecular FormulaC19H21Br2N5O
Molecular Weight495.22 g/mol
Exact Mass493.01
IUPAC Name4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine
SMILESCC[C@H](COC)n1nnc2c(N3CCc4cc(Br)cc(Br)c43)nc(C)cc21
InChIInChI=1S/C19H21Br2N5O/c1-4-14(10-27-3)26-16-7-11(2)22-19(17(16)23-24-26)25-6-5-12-8-13(20)9-15(21)18(12)25/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1
InChIKeyPGPGNCXEICWWAB-CQSZACIVSA-N
XLogP4.95
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.22
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine?
The IUPAC name of 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine (CID 12050980) is 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine.
What is the SMILES notation for 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine?
The canonical SMILES for 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine is CC[C@H](COC)n1nnc2c(N3CCc4cc(Br)cc(Br)c43)nc(C)cc21.
What is the InChIKey of 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine?
The InChIKey is PGPGNCXEICWWAB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21Br2N5O/c1-4-14(10-27-3)26-16-7-11(2)22-19(17(16)23-24-26)25-6-5-12-8-13(20)9-15(21)18(12)25/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine?
4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine has a molecular weight of 495.22 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dibromo-2,3-dihydroindol-1-yl)-1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine is sourced from PubChem (CID 12050980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).