6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid

C16H20BrNO4 — CID 52942378

IUPAC6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid
SMILESCC(C)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16BrN.C4H4O4/c1-9(2)8-14-6-5-10-3-4-11(13)7-12(10)14;5-3(6)1-2-4(7)8/h3-4,7,9H,5-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCLPPGWYKGCYCBD-WLHGVMLRSA-N
MW370.24 g/mol
LogP3.18
Rot. Bonds4

About 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid

6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid (PubChem CID 52942378) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid
PubChem CID52942378
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid
SMILESCC(C)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16BrN.C4H4O4/c1-9(2)8-14-6-5-10-3-4-11(13)7-12(10)14;5-3(6)1-2-4(7)8/h3-4,7,9H,5-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCLPPGWYKGCYCBD-WLHGVMLRSA-N
XLogP3.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid?
The IUPAC name of 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid (CID 52942378) is 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid.
What is the SMILES notation for 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid?
The canonical SMILES for 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid is CC(C)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid?
The InChIKey is CLPPGWYKGCYCBD-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H16BrN.C4H4O4/c1-9(2)8-14-6-5-10-3-4-11(13)7-12(10)14;5-3(6)1-2-4(7)8/h3-4,7,9H,5-6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid?
6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid has a molecular weight of 370.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid is sourced from PubChem (CID 52942378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).