[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone

C20H22BrN3O2 — CID 87492573

IUPAC[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone
SMILESC[N@@+]1([O-])CC(C(=O)N2CCCC2)C=C2c3cccc4[nH]c(Br)c(c34)CC21
InChIInChI=1S/C20H22BrN3O2/c1-24(26)11-12(20(25)23-7-2-3-8-23)9-14-13-5-4-6-16-18(13)15(10-17(14)24)19(21)22-16/h4-6,9,12,17,22H,2-3,7-8,10-11H2,1H3/t12?,17?,24-/m1/s1
InChIKeyJWNWWEGULVJYHK-YTPJPBHYSA-N
MW416.32 g/mol
LogP3.44
Rot. Bonds1

About [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone

[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone (PubChem CID 87492573) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone
PubChem CID87492573
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone
SMILESC[N@@+]1([O-])CC(C(=O)N2CCCC2)C=C2c3cccc4[nH]c(Br)c(c34)CC21
InChIInChI=1S/C20H22BrN3O2/c1-24(26)11-12(20(25)23-7-2-3-8-23)9-14-13-5-4-6-16-18(13)15(10-17(14)24)19(21)22-16/h4-6,9,12,17,22H,2-3,7-8,10-11H2,1H3/t12?,17?,24-/m1/s1
InChIKeyJWNWWEGULVJYHK-YTPJPBHYSA-N
XLogP3.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 142759981
[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone
CID 166091744
(6aR,9R)-5-iodo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 142759979
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696
bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid
CID 175881778
[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
CID 167171045
1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
CID 167513632
9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 68547726
[(6aR,9R)-4-hydroxy-6a,7,8,9-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
CID 141156288
(6aR)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 70917636
9-bromo-N,N-diethyl-6,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene-4-carboxamide
CID 169001496
3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 154521131

Frequently Asked Questions

What is the IUPAC name of [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone (CID 87492573) is [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone is C[N@@+]1([O-])CC(C(=O)N2CCCC2)C=C2c3cccc4[nH]c(Br)c(c34)CC21.
What is the InChIKey of [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JWNWWEGULVJYHK-YTPJPBHYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-24(26)11-12(20(25)23-7-2-3-8-23)9-14-13-5-4-6-16-18(13)15(10-17(14)24)19(21)22-16/h4-6,9,12,17,22H,2-3,7-8,10-11H2,1H3/t12?,17?,24-/m1/s1.
What are the key properties of [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone?
[(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 416.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-5-bromo-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 87492573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).