2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide

C20H19BrN2O3 — CID 122226619

IUPAC2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
SMILESC=C(C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19BrN2O3/c1-12-4-7-15(8-5-12)22-18(24)13(2)11-20(26)16-10-14(21)6-9-17(16)23(3)19(20)25/h4-10,26H,2,11H2,1,3H3,(H,22,24)/t20-/m0/s1
InChIKeyXKFGZSNUEQNAAN-FQEVSTJZSA-N
MW415.29 g/mol
LogP3.51
Rot. Bonds4

About 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide

2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 122226619) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID122226619
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
SMILESC=C(C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19BrN2O3/c1-12-4-7-15(8-5-12)22-18(24)13(2)11-20(26)16-10-14(21)6-9-17(16)23(3)19(20)25/h4-10,26H,2,11H2,1,3H3,(H,22,24)/t20-/m0/s1
InChIKeyXKFGZSNUEQNAAN-FQEVSTJZSA-N
XLogP3.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-5-chloro-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
CID 122226615
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
2-[[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-phenylprop-2-enamide
CID 132838977
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17138995
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 95731348
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide (CID 122226619) is 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide is C=C(C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is XKFGZSNUEQNAAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-12-4-7-15(8-5-12)22-18(24)13(2)11-20(26)16-10-14(21)6-9-17(16)23(3)19(20)25/h4-10,26H,2,11H2,1,3H3,(H,22,24)/t20-/m0/s1.
What are the key properties of 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide?
2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 122226619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).