(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one

C20H21NO3 — CID 98140033

IUPAC(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one
SMILESC=C(C)COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C20H21NO3/c1-13(2)12-24-18-9-8-14(11-19(18)23-3)10-16-15-6-4-5-7-17(15)21-20(16)22/h4-9,11,16H,1,10,12H2,2-3H3,(H,21,22)/t16-/m0/s1
InChIKeyULZRJSJDSSHRKY-INIZCTEOSA-N
MW323.39 g/mol
LogP3.93
Rot. Bonds6

About (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one

(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one (PubChem CID 98140033) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one
PubChem CID98140033
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one
SMILESC=C(C)COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C20H21NO3/c1-13(2)12-24-18-9-8-14(11-19(18)23-3)10-16-15-6-4-5-7-17(15)21-20(16)22/h4-9,11,16H,1,10,12H2,2-3H3,(H,21,22)/t16-/m0/s1
InChIKeyULZRJSJDSSHRKY-INIZCTEOSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912315
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 95059739
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
(3R)-5-chloro-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 51539730
3-[(4-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912552
2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-methyl-1,2-dihydroquinazolin-4-one
CID 54779970
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
N-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847984
3-ethyl-4-[[4-[2-methoxy-4-[(2-oxo-1,3-dihydroindol-3-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
CID 12002166
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
(3S)-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367125
[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanol
CID 28562276

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one (CID 98140033) is (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one is C=C(C)COc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one?
The InChIKey is ULZRJSJDSSHRKY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(2)12-24-18-9-8-14(11-19(18)23-3)10-16-15-6-4-5-7-17(15)21-20(16)22/h4-9,11,16H,1,10,12H2,2-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one?
(3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 98140033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).