(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one

C24H29NO4 — CID 102352947

IUPAC(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one
SMILESCC(C)[C@]1([C@H](O)[C@H]2COC(C)(C)O2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H29NO4/c1-16(2)24(21(26)20-15-28-23(3,4)29-20)18-12-8-9-13-19(18)25(22(24)27)14-17-10-6-5-7-11-17/h5-13,16,20-21,26H,14-15H2,1-4H3/t20-,21-,24+/m1/s1
InChIKeyGLYZJGQWHMGWFK-LGVFNWMJSA-N
MW395.50 g/mol
LogP3.64
Rot. Bonds5

About (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one

(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one (PubChem CID 102352947) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one
PubChem CID102352947
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one
SMILESCC(C)[C@]1([C@H](O)[C@H]2COC(C)(C)O2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H29NO4/c1-16(2)24(21(26)20-15-28-23(3,4)29-20)18-12-8-9-13-19(18)25(22(24)27)14-17-10-6-5-7-11-17/h5-13,16,20-21,26H,14-15H2,1-4H3/t20-,21-,24+/m1/s1
InChIKeyGLYZJGQWHMGWFK-LGVFNWMJSA-N
XLogP3.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
CID 655041
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11143928
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056
(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408558
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
CID 10918811
CID 10918811
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one (CID 102352947) is (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one is CC(C)[C@]1([C@H](O)[C@H]2COC(C)(C)O2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one?
The InChIKey is GLYZJGQWHMGWFK-LGVFNWMJSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16(2)24(21(26)20-15-28-23(3,4)29-20)18-12-8-9-13-19(18)25(22(24)27)14-17-10-6-5-7-11-17/h5-13,16,20-21,26H,14-15H2,1-4H3/t20-,21-,24+/m1/s1.
What are the key properties of (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one?
(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one has a molecular weight of 395.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one is sourced from PubChem (CID 102352947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).