3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one

C30H32N2O3 — CID 158172050

IUPAC3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
SMILESCCC(=O)CC1(O)C(=O)N(C2CCN(C3c4cccc5cccc(c45)C3C)CC2)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-3-22(33)18-30(35)25-12-4-5-13-26(25)32(29(30)34)21-14-16-31(17-15-21)28-19(2)23-10-6-8-20-9-7-11-24(28)27(20)23/h4-13,19,21,28,35H,3,14-18H2,1-2H3
InChIKeyFXONXQKGBLONJY-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.07
Rot. Bonds5

About 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one

3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one (PubChem CID 158172050) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
PubChem CID158172050
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
SMILESCCC(=O)CC1(O)C(=O)N(C2CCN(C3c4cccc5cccc(c45)C3C)CC2)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-3-22(33)18-30(35)25-12-4-5-13-26(25)32(29(30)34)21-14-16-31(17-15-21)28-19(2)23-10-6-8-20-9-7-11-24(28)27(20)23/h4-13,19,21,28,35H,3,14-18H2,1-2H3
InChIKeyFXONXQKGBLONJY-UHFFFAOYSA-N
XLogP5.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxoindol-3-yl]methyl]carbamate
CID 144663015
3-hydroxy-1-[1-(8-methoxy-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
CID 134231814
2-[1-[1-(2,2-dimethyl-1H-acenaphthylen-1-yl)piperidin-4-yl]-3-hydroxy-2-oxoindol-3-yl]-N-methylacetamide
CID 90270630
2-[1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxy-2-oxoindol-3-yl]acetamide
CID 86303395
2-[1-[1-[(1S,2R)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetic acid
CID 118522148
ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
CID 118522188
ethyl 2-[1-[1-[(2R)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
CID 134231915
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxy-3-(2-hydroxypropyl)indol-2-one
CID 123860057
2-[1-[1-(2-hydroxy-2-methyl-1H-acenaphthylen-1-yl)piperidin-4-yl]-3-methyl-2-oxoindol-3-yl]-N-methylacetamide
CID 123473858
(3S)-1-[1-[(2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-3-(2-oxobutyl)indol-2-one
CID 134231838
(3R)-1-[1-[(1R,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-3-methyl-3-(2-oxobutyl)indol-2-one
CID 134231827
1-(1-cyclohexylpiperidin-4-yl)-3-methyl-3-(2-oxobutyl)indol-2-one
CID 158694819

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The IUPAC name of 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one (CID 158172050) is 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The canonical SMILES for 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one is CCC(=O)CC1(O)C(=O)N(C2CCN(C3c4cccc5cccc(c45)C3C)CC2)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The InChIKey is FXONXQKGBLONJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-22(33)18-30(35)25-12-4-5-13-26(25)32(29(30)34)21-14-16-31(17-15-21)28-19(2)23-10-6-8-20-9-7-11-24(28)27(20)23/h4-13,19,21,28,35H,3,14-18H2,1-2H3.
What are the key properties of 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one has a molecular weight of 468.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-oxobutyl)indol-2-one is sourced from PubChem (CID 158172050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).