2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C20H24N2O4 — CID 98374786

IUPAC2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H24N2O4/c23-18(21-4-3-15-1-2-16(22(25)26)6-17(15)21)11-19-7-13-5-14(8-19)10-20(24,9-13)12-19/h1-2,6,13-14,24H,3-5,7-12H2/t13-,14-,19?,20?/m1/s1
InChIKeyOABVPJFGWUWUQK-RCRDTURJSA-N
MW356.42 g/mol
LogP3.21
Rot. Bonds3

About 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 98374786) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID98374786
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H24N2O4/c23-18(21-4-3-15-1-2-16(22(25)26)6-17(15)21)11-19-7-13-5-14(8-19)10-20(24,9-13)12-19/h1-2,6,13-14,24H,3-5,7-12H2/t13-,14-,19?,20?/m1/s1
InChIKeyOABVPJFGWUWUQK-RCRDTURJSA-N
XLogP3.21
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699459
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 98374786) is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OABVPJFGWUWUQK-RCRDTURJSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(21-4-3-15-1-2-16(22(25)26)6-17(15)21)11-19-7-13-5-14(8-19)10-20(24,9-13)12-19/h1-2,6,13-14,24H,3-5,7-12H2/t13-,14-,19?,20?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 356.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 98374786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).