1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide

C35H35BrN4O2 — CID 127038314

IUPAC1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12.[Br-]
InChIInChI=1S/C35H35N4O2.BrH/c1-23-17-30-31(18-24(23)2)38(22-37(30)20-32(40)27-14-13-25-9-5-6-10-26(25)19-27)21-33(41)39-16-15-35(3)28-11-7-8-12-29(28)36(4)34(35)39;/h5-14,17-19,22,34H,15-16,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyYSQAOZJNXGSTNJ-UHFFFAOYSA-M
MW623.60 g/mol
LogP2.55
Rot. Bonds5

About 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 127038314) has the molecular formula C35H35BrN4O2 and a molecular weight of 623.60 g/mol. Its IUPAC name is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID127038314
Molecular FormulaC35H35BrN4O2
Molecular Weight623.60 g/mol
Exact Mass622.19
IUPAC Name1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12.[Br-]
InChIInChI=1S/C35H35N4O2.BrH/c1-23-17-30-31(18-24(23)2)38(22-37(30)20-32(40)27-14-13-25-9-5-6-10-26(25)19-27)21-33(41)39-16-15-35(3)28-11-7-8-12-29(28)36(4)34(35)39;/h5-14,17-19,22,34H,15-16,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyYSQAOZJNXGSTNJ-UHFFFAOYSA-M
XLogP2.55
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.60
LogP ≤ 52.55
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-[5,6-dimethyl-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide (CID 127038314) is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-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-[5,6-dimethyl-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12.[Br-].
What is the InChIKey of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is YSQAOZJNXGSTNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N4O2.BrH/c1-23-17-30-31(18-24(23)2)38(22-37(30)20-32(40)27-14-13-25-9-5-6-10-26(25)19-27)21-33(41)39-16-15-35(3)28-11-7-8-12-29(28)36(4)34(35)39;/h5-14,17-19,22,34H,15-16,20-21H2,1-4H3;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-[5,6-dimethyl-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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 623.60 g/mol, XLogP of 2.55, 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-[5,6-dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 127038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).