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

C33H31BrN4O2 — CID 127041583

IUPAC1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCN1c2ccccc2C2(C)CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C12.[Br-]
InChIInChI=1S/C33H31N4O2.BrH/c1-33-17-18-37(32(33)34(2)27-12-6-5-11-26(27)33)31(39)21-36-22-35(28-13-7-8-14-29(28)36)20-30(38)25-16-15-23-9-3-4-10-24(23)19-25;/h3-16,19,22,32H,17-18,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyKLTLZZHXSUOISY-UHFFFAOYSA-M
MW595.54 g/mol
LogP1.93
Rot. Bonds5

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

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127041583) has the molecular formula C33H31BrN4O2 and a molecular weight of 595.54 g/mol. Its IUPAC name is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID127041583
Molecular FormulaC33H31BrN4O2
Molecular Weight595.54 g/mol
Exact Mass594.16
IUPAC Name1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCN1c2ccccc2C2(C)CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C12.[Br-]
InChIInChI=1S/C33H31N4O2.BrH/c1-33-17-18-37(32(33)34(2)27-12-6-5-11-26(27)33)31(39)21-36-22-35(28-13-7-8-14-29(28)36)20-30(38)25-16-15-23-9-3-4-10-24(23)19-25;/h3-16,19,22,32H,17-18,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyKLTLZZHXSUOISY-UHFFFAOYSA-M
XLogP1.93
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 51.93
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-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (CID 127041583) is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is CN1c2ccccc2C2(C)CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C12.[Br-].
What is the InChIKey of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is KLTLZZHXSUOISY-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N4O2.BrH/c1-33-17-18-37(32(33)34(2)27-12-6-5-11-26(27)33)31(39)21-36-22-35(28-13-7-8-14-29(28)36)20-30(38)25-16-15-23-9-3-4-10-24(23)19-25;/h3-16,19,22,32H,17-18,20-21H2,1-2H3;1H/q+1;/p-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-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?
1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 595.54 g/mol, XLogP of 1.93, 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-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127041583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).