2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide

C21H27BrN2O2 — CID 101395664

IUPAC2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(CC=C(C)C)C(=O)N(CC=C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C21H27BrN2O2/c1-14(2)8-10-21(13-19(25)23-5)17-7-6-16(22)12-18(17)24(20(21)26)11-9-15(3)4/h6-9,12H,10-11,13H2,1-5H3,(H,23,25)/t21-/m0/s1
InChIKeyNOTCYHSYMOSYCH-NRFANRHFSA-N
MW419.36 g/mol
LogP4.49
Rot. Bonds6

About 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide

2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide (PubChem CID 101395664) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
PubChem CID101395664
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(CC=C(C)C)C(=O)N(CC=C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C21H27BrN2O2/c1-14(2)8-10-21(13-19(25)23-5)17-7-6-16(22)12-18(17)24(20(21)26)11-9-15(3)4/h6-9,12H,10-11,13H2,1-5H3,(H,23,25)/t21-/m0/s1
InChIKeyNOTCYHSYMOSYCH-NRFANRHFSA-N
XLogP4.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide (CID 101395664) is 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide is CNC(=O)C[C@]1(CC=C(C)C)C(=O)N(CC=C(C)C)c2cc(Br)ccc21.
What is the InChIKey of 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide?
The InChIKey is NOTCYHSYMOSYCH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-14(2)8-10-21(13-19(25)23-5)17-7-6-16(22)12-18(17)24(20(21)26)11-9-15(3)4/h6-9,12H,10-11,13H2,1-5H3,(H,23,25)/t21-/m0/s1.
What are the key properties of 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide?
2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide has a molecular weight of 419.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 101395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).