[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C19H21BrN4O — CID 69273670

IUPAC[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)[C@H]2Cc3cc(Br)ccc3N2c2cccnn2)C1
InChIInChI=1S/C19H21BrN4O/c1-13-4-3-9-23(12-13)19(25)17-11-14-10-15(20)6-7-16(14)24(17)18-5-2-8-21-22-18/h2,5-8,10,13,17H,3-4,9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyHXNDUZOVTCVKEL-SUMWQHHRSA-N
MW401.31 g/mol
LogP3.56
Rot. Bonds2

About [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 69273670) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID69273670
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC Name[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)[C@H]2Cc3cc(Br)ccc3N2c2cccnn2)C1
InChIInChI=1S/C19H21BrN4O/c1-13-4-3-9-23(12-13)19(25)17-11-14-10-15(20)6-7-16(14)24(17)18-5-2-8-21-22-18/h2,5-8,10,13,17H,3-4,9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyHXNDUZOVTCVKEL-SUMWQHHRSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylpiperidin-1-yl)-(1-pyridazin-3-yl-2,3-dihydroindol-2-yl)methanone
CID 69275502
[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 69273589
(3-methylpiperidin-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroindol-2-yl]methanone
CID 69272501
3-[2-(3-methylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-1H-pyridazin-6-one
CID 69273701
[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone
CID 87761635
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(1-pyridin-2-yl-2,3-dihydroindol-2-yl)methanone
CID 142690245
[(2S)-1-(1,3-benzoxazol-2-yl)-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 11617471
(2S)-2-[(3R)-3-methylpiperidine-1-carbonyl]-2,3-dihydroindole-1-carboxylic acid
CID 69275495
6-[(2S)-2-(3,5-dimethylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-methylpyridazin-3-one
CID 69273338
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
[(3R)-3-aminopiperidin-1-yl]-(1-pyrimidin-2-yl-2,3-dihydroindol-2-yl)methanone;dihydrochloride
CID 69273494

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 69273670) is [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is C[C@H]1CCCN(C(=O)[C@H]2Cc3cc(Br)ccc3N2c2cccnn2)C1.
What is the InChIKey of [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is HXNDUZOVTCVKEL-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-13-4-3-9-23(12-13)19(25)17-11-14-10-15(20)6-7-16(14)24(17)18-5-2-8-21-22-18/h2,5-8,10,13,17H,3-4,9,11-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 401.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-bromo-1-pyridazin-3-yl-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 69273670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).