2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H21N3O3 — CID 124731961

IUPAC2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ocnc1C(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C20H21N3O3/c1-12-18(21-11-26-12)20(25)23-14-6-7-17(23)15(10-14)19(24)22-9-8-13-4-2-3-5-16(13)22/h2-5,11,14-15,17H,6-10H2,1H3/t14-,15-,17-/m0/s1
InChIKeyJGSKMODEPLXNEQ-ZOBUZTSGSA-N
MW351.41 g/mol
LogP2.57
Rot. Bonds2

About 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone

2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 124731961) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID124731961
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ocnc1C(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C20H21N3O3/c1-12-18(21-11-26-12)20(25)23-14-6-7-17(23)15(10-14)19(24)22-9-8-13-4-2-3-5-16(13)22/h2-5,11,14-15,17H,6-10H2,1H3/t14-,15-,17-/m0/s1
InChIKeyJGSKMODEPLXNEQ-ZOBUZTSGSA-N
XLogP2.57
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Related Compounds

2,3-dihydroindol-1-yl-[(1R,2S,4R)-7-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 124882661
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
cis-(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylate
CID 7101560
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233
2,3-dihydroindol-1-yl-[(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]methanone
CID 129003480
cyclopropyl-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]methanone
CID 26290467
2-(2,3-dihydroindole-1-carbonyl)-N-(2-methylphenyl)cyclopropane-1-carboxamide
CID 109140903
2-(2,3-dihydroindole-1-carbonyl)-N-(3-methoxypropyl)cyclopropane-1-carboxamide
CID 109133165
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
(2R,5S)-5-(2,3-dihydroindole-1-carbonyl)oxolane-2-carboxylic acid
CID 102944186
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
CID 95296662
2,3-dihydroindol-1-yl-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]methanone
CID 172891774

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 124731961) is 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ocnc1C(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCc3ccccc31)C2.
What is the InChIKey of 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is JGSKMODEPLXNEQ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-18(21-11-26-12)20(25)23-14-6-7-17(23)15(10-14)19(24)22-9-8-13-4-2-3-5-16(13)22/h2-5,11,14-15,17H,6-10H2,1H3/t14-,15-,17-/m0/s1.
What are the key properties of 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone?
2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[(1S,2S,4S)-7-(5-methyl-1,3-oxazole-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 124731961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).