2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid

C15H16BrNO3 — CID 135019474

IUPAC2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid
SMILESC=C(C)CC[C@@]1(CC(=O)O)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C15H16BrNO3/c1-9(2)5-6-15(8-13(18)19)11-4-3-10(16)7-12(11)17-14(15)20/h3-4,7H,1,5-6,8H2,2H3,(H,17,20)(H,18,19)/t15-/m0/s1
InChIKeyNXKJDBFOGDUCHA-HNNXBMFYSA-N
MW338.20 g/mol
LogP3.47
Rot. Bonds5

About 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid

2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid (PubChem CID 135019474) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid
PubChem CID135019474
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid
SMILESC=C(C)CC[C@@]1(CC(=O)O)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C15H16BrNO3/c1-9(2)5-6-15(8-13(18)19)11-4-3-10(16)7-12(11)17-14(15)20/h3-4,7H,1,5-6,8H2,2H3,(H,17,20)(H,18,19)/t15-/m0/s1
InChIKeyNXKJDBFOGDUCHA-HNNXBMFYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid (CID 135019474) is 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid is C=C(C)CC[C@@]1(CC(=O)O)C(=O)Nc2cc(Br)ccc21.
What is the InChIKey of 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid?
The InChIKey is NXKJDBFOGDUCHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(2)5-6-15(8-13(18)19)11-4-3-10(16)7-12(11)17-14(15)20/h3-4,7H,1,5-6,8H2,2H3,(H,17,20)(H,18,19)/t15-/m0/s1.
What are the key properties of 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid?
2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid has a molecular weight of 338.20 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-bromo-3-(3-methylbut-3-enyl)-2-oxo-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 135019474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).