(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

C28H34N2O3 — CID 134231827

IUPAC(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
SMILESCCC(=O)C[C@@]1(C)C(=O)N(C2CCN([C@@H]3c4ccccc4CC[C@H]3O)CC2)c2ccccc21
InChIInChI=1S/C28H34N2O3/c1-3-21(31)18-28(2)23-10-6-7-11-24(23)30(27(28)33)20-14-16-29(17-15-20)26-22-9-5-4-8-19(22)12-13-25(26)32/h4-11,20,25-26,32H,3,12-18H2,1-2H3/t25-,26-,28-/m1/s1
InChIKeyTWYGDPVHDUQNSV-STROYTFGSA-N
MW446.59 g/mol
LogP4.17
Rot. Bonds5

About (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

(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 (PubChem CID 134231827) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134231827
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(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
SMILESCCC(=O)C[C@@]1(C)C(=O)N(C2CCN([C@@H]3c4ccccc4CC[C@H]3O)CC2)c2ccccc21
InChIInChI=1S/C28H34N2O3/c1-3-21(31)18-28(2)23-10-6-7-11-24(23)30(27(28)33)20-14-16-29(17-15-20)26-22-9-5-4-8-19(22)12-13-25(26)32/h4-11,20,25-26,32H,3,12-18H2,1-2H3/t25-,26-,28-/m1/s1
InChIKeyTWYGDPVHDUQNSV-STROYTFGSA-N
XLogP4.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)C[C@@]1(C)C(=O)N(C2CCN([C@@H]3c4ccccc4CC[C@H]3O)CC2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is TWYGDPVHDUQNSV-STROYTFGSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-21(31)18-28(2)23-10-6-7-11-24(23)30(27(28)33)20-14-16-29(17-15-20)26-22-9-5-4-8-19(22)12-13-25(26)32/h4-11,20,25-26,32H,3,12-18H2,1-2H3/t25-,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.59 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).