(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one

C13H12BrNO2 — CID 125482477

IUPAC(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one
SMILESCOc1cc2cc3n(c2cc1C)C[C@H](Br)C3=O
InChIInChI=1S/C13H12BrNO2/c1-7-3-10-8(5-12(7)17-2)4-11-13(16)9(14)6-15(10)11/h3-5,9H,6H2,1-2H3/t9-/m0/s1
InChIKeyPTOPTOXJDIAYMF-VIFPVBQESA-N
MW294.15 g/mol
LogP2.92
Rot. Bonds1

About (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one

(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one (PubChem CID 125482477) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one.

Molecular Properties

Compound Name(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one
PubChem CID125482477
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one
SMILESCOc1cc2cc3n(c2cc1C)C[C@H](Br)C3=O
InChIInChI=1S/C13H12BrNO2/c1-7-3-10-8(5-12(7)17-2)4-11-13(16)9(14)6-15(10)11/h3-5,9H,6H2,1-2H3/t9-/m0/s1
InChIKeyPTOPTOXJDIAYMF-VIFPVBQESA-N
XLogP2.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one?
The IUPAC name of (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one (CID 125482477) is (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one.
What is the SMILES notation for (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one?
The canonical SMILES for (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one is COc1cc2cc3n(c2cc1C)C[C@H](Br)C3=O.
What is the InChIKey of (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one?
The InChIKey is PTOPTOXJDIAYMF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7-3-10-8(5-12(7)17-2)4-11-13(16)9(14)6-15(10)11/h3-5,9H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one?
(2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one has a molecular weight of 294.15 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-6-methoxy-7-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-one is sourced from PubChem (CID 125482477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).