1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

C25H26BrN4O2+ — CID 127041920

IUPAC1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCN1c2ccccc2C2(C)CCN(C(=O)Cn3cc[n+](CC(=O)c4ccc(Br)cc4)c3)C12
InChIInChI=1S/C25H26BrN4O2/c1-25-11-12-30(24(25)27(2)21-6-4-3-5-20(21)25)23(32)16-29-14-13-28(17-29)15-22(31)18-7-9-19(26)10-8-18/h3-10,13-14,17,24H,11-12,15-16H2,1-2H3/q+1
InChIKeyDASMMCOQKGBNPY-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.39
Rot. Bonds5

About 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (PubChem CID 127041920) has the molecular formula C25H26BrN4O2+ and a molecular weight of 494.41 g/mol. Its IUPAC name is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
PubChem CID127041920
Molecular FormulaC25H26BrN4O2+
Molecular Weight494.41 g/mol
Exact Mass493.12
IUPAC Name1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCN1c2ccccc2C2(C)CCN(C(=O)Cn3cc[n+](CC(=O)c4ccc(Br)cc4)c3)C12
InChIInChI=1S/C25H26BrN4O2/c1-25-11-12-30(24(25)27(2)21-6-4-3-5-20(21)25)23(32)16-29-14-13-28(17-29)15-22(31)18-7-9-19(26)10-8-18/h3-10,13-14,17,24H,11-12,15-16H2,1-2H3/q+1
InChIKeyDASMMCOQKGBNPY-UHFFFAOYSA-N
XLogP3.39
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (CID 127041920) is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The canonical SMILES for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is CN1c2ccccc2C2(C)CCN(C(=O)Cn3cc[n+](CC(=O)c4ccc(Br)cc4)c3)C12.
What is the InChIKey of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The InChIKey is DASMMCOQKGBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN4O2/c1-25-11-12-30(24(25)27(2)21-6-4-3-5-20(21)25)23(32)16-29-14-13-28(17-29)15-22(31)18-7-9-19(26)10-8-18/h3-10,13-14,17,24H,11-12,15-16H2,1-2H3/q+1.
What are the key properties of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone has a molecular weight of 494.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 127041920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).