[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate

C25H21NO3 — CID 124853991

IUPAC[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1c2ccccc2[C@@H]2Cc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C25H21NO3/c1-16(27)29-24(17-9-3-2-4-10-17)25(28)26-22-14-8-7-13-20(22)21-15-18-11-5-6-12-19(18)23(21)26/h2-14,21,23-24H,15H2,1H3/t21-,23-,24-/m0/s1
InChIKeyWKJHTOIEQGXZBI-XWGVYQGASA-N
MW383.45 g/mol
LogP4.72
Rot. Bonds3

About [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 124853991) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID124853991
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1c2ccccc2[C@@H]2Cc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C25H21NO3/c1-16(27)29-24(17-9-3-2-4-10-17)25(28)26-22-14-8-7-13-20(22)21-15-18-11-5-6-12-19(18)23(21)26/h2-14,21,23-24H,15H2,1H3/t21-,23-,24-/m0/s1
InChIKeyWKJHTOIEQGXZBI-XWGVYQGASA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4782126
1'-(2-methylbenzyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 3238951
Cmld-BU6191
CID 49858539
ethyl 2-[(2S,6R)-4-methyl-2'-oxo-2-(phenylmethoxymethyl)spiro[2,5-dihydropyran-6,3'-indole]-1'-yl]acetate
CID 49859445
(2S,6R)-4-methyl-1'-(3-methylbut-2-enyl)-2-(phenylmethoxymethyl)spiro[2,5-dihydropyran-6,3'-indole]-2'-one
CID 49859419
[2-(N-benzylanilino)-2-oxo-1-phenylethyl] acetate
CID 2727772
Cmld-BU5701
CID 49859179
Cmld-BU6246
CID 49858668
(3R,5aR,10aR)-4-methyl-1'-prop-2-ynylspiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3,3'-indole]-2'-one
CID 49859152
ethyl 2-[(3R,5aS,10aR)-4-methyl-2'-oxospiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3,3'-indole]-1'-yl]acetate
CID 49859225
(1-Ethyl-2-oxo-3-phenylindol-3-yl) acetate
CID 12076444
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-prop-2-enyl-2,3-dihydroindol-1-yl]ethyl] acetate
CID 12164509

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate (CID 124853991) is [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)N1c2ccccc2[C@@H]2Cc3ccccc3[C@@H]21)c1ccccc1.
What is the InChIKey of [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is WKJHTOIEQGXZBI-XWGVYQGASA-N. The full InChI is InChI=1S/C25H21NO3/c1-16(27)29-24(17-9-3-2-4-10-17)25(28)26-22-14-8-7-13-20(22)21-15-18-11-5-6-12-19(18)23(21)26/h2-14,21,23-24H,15H2,1H3/t21-,23-,24-/m0/s1.
What are the key properties of [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 383.45 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 124853991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).