[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone

C21H23BrN4O — CID 98171024

IUPAC[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(N1CCc2ccccc21)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C21H23BrN4O/c22-19-23-13-26(24-19)21-10-14-7-15(11-21)9-20(8-14,12-21)18(27)25-6-5-16-3-1-2-4-17(16)25/h1-4,13-15H,5-12H2/t14-,15-,20?,21?/m1/s1
InChIKeyRGMHFOMZFDJPBL-VKFLQFAXSA-N
MW427.35 g/mol
LogP3.93
Rot. Bonds2

About [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone

[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 98171024) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID98171024
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(N1CCc2ccccc21)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C21H23BrN4O/c22-19-23-13-26(24-19)21-10-14-7-15(11-21)9-20(8-14,12-21)18(27)25-6-5-16-3-1-2-4-17(16)25/h1-4,13-15H,5-12H2/t14-,15-,20?,21?/m1/s1
InChIKeyRGMHFOMZFDJPBL-VKFLQFAXSA-N
XLogP3.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroindol-1-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 11838244
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
1-(2,3-dihydroindole-1-carbonyl)tetracyclo[5.3.1.03,9.05,9]undecan-4-one
CID 118258218
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311369
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865007

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone (CID 98171024) is [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone is O=C(N1CCc2ccccc21)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is RGMHFOMZFDJPBL-VKFLQFAXSA-N. The full InChI is InChI=1S/C21H23BrN4O/c22-19-23-13-26(24-19)21-10-14-7-15(11-21)9-20(8-14,12-21)18(27)25-6-5-16-3-1-2-4-17(16)25/h1-4,13-15H,5-12H2/t14-,15-,20?,21?/m1/s1.
What are the key properties of [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone?
[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 427.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 98171024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).