1-(4-benzyl-8b-methyl-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

C39H35BrN4O2 — CID 127040936

IUPAC1-(4-benzyl-8b-methyl-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
SMILESCC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C39H35N4O2.BrH/c1-39-21-22-42(38(39)43(24-28-11-3-2-4-12-28)33-16-8-7-15-32(33)39)37(45)26-41-27-40(34-17-9-10-18-35(34)41)25-36(44)31-20-19-29-13-5-6-14-30(29)23-31;/h2-20,23,27,38H,21-22,24-26H2,1H3;1H/q+1;/p-1
InChIKeyYETOQWVDPOKLFG-UHFFFAOYSA-M
MW671.64 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-benzyl-8b-methyl-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-benzyl-8b-methyl-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 127040936) has the molecular formula C39H35BrN4O2 and a molecular weight of 671.64 g/mol. Its IUPAC name is 1-(4-benzyl-8b-methyl-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-benzyl-8b-methyl-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 CID127040936
Molecular FormulaC39H35BrN4O2
Molecular Weight671.64 g/mol
Exact Mass670.19
IUPAC Name1-(4-benzyl-8b-methyl-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
SMILESCC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-]
InChIInChI=1S/C39H35N4O2.BrH/c1-39-21-22-42(38(39)43(24-28-11-3-2-4-12-28)33-16-8-7-15-32(33)39)37(45)26-41-27-40(34-17-9-10-18-35(34)41)25-36(44)31-20-19-29-13-5-6-14-30(29)23-31;/h2-20,23,27,38H,21-22,24-26H2,1H3;1H/q+1;/p-1
InChIKeyYETOQWVDPOKLFG-UHFFFAOYSA-M
XLogP3.51
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.64
LogP ≤ 53.51
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-benzyl-8b-methyl-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-benzyl-8b-methyl-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 127040936) is 1-(4-benzyl-8b-methyl-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-benzyl-8b-methyl-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-benzyl-8b-methyl-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 CC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12.[Br-].
What is the InChIKey of 1-(4-benzyl-8b-methyl-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 YETOQWVDPOKLFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H35N4O2.BrH/c1-39-21-22-42(38(39)43(24-28-11-3-2-4-12-28)33-16-8-7-15-32(33)39)37(45)26-41-27-40(34-17-9-10-18-35(34)41)25-36(44)31-20-19-29-13-5-6-14-30(29)23-31;/h2-20,23,27,38H,21-22,24-26H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-benzyl-8b-methyl-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-benzyl-8b-methyl-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 671.64 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-8b-methyl-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 127040936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).