methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate

C29H31BrN4O9 — CID 10746910

IUPACmethyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C29H31BrN4O9/c1-29(27(37)42-7)25(35)20-15-10-14(30)12-34(17(15)11-18(22(20)32-29)43-28(38)33(2)3)26(36)16-8-13-9-19(39-4)23(40-5)24(41-6)21(13)31-16/h8-9,11,14,31-32H,10,12H2,1-7H3/t14-,29+/m0/s1
InChIKeyGOUJHEOMEAAQAO-MLNJSSBLSA-N
MW659.49 g/mol
LogP3.76
Rot. Bonds6

About methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate

methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate (PubChem CID 10746910) has the molecular formula C29H31BrN4O9 and a molecular weight of 659.49 g/mol. Its IUPAC name is methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
PubChem CID10746910
Molecular FormulaC29H31BrN4O9
Molecular Weight659.49 g/mol
Exact Mass658.13
IUPAC Namemethyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C29H31BrN4O9/c1-29(27(37)42-7)25(35)20-15-10-14(30)12-34(17(15)11-18(22(20)32-29)43-28(38)33(2)3)26(36)16-8-13-9-19(39-4)23(40-5)24(41-6)21(13)31-16/h8-9,11,14,31-32H,10,12H2,1-7H3/t14-,29+/m0/s1
InChIKeyGOUJHEOMEAAQAO-MLNJSSBLSA-N
XLogP3.76
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl (2R,8S)-8-bromo-2-methyl-1-oxo-4-phosphonooxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
CID 15508294
methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394967
methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 14652904
methyl (1R,2R,8S)-8-(bromomethyl)-1,4-dihydroxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 3076084
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 145384965
(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
CID 10599818
methyl 4-hydroxy-8-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 3176
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552
[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
CID 10699235
methyl (8S)-8-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 138716542
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539

Frequently Asked Questions

What is the IUPAC name of methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate?
The IUPAC name of methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate (CID 10746910) is methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate.
What is the SMILES notation for methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate?
The canonical SMILES for methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate is COC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1.
What is the InChIKey of methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate?
The InChIKey is GOUJHEOMEAAQAO-MLNJSSBLSA-N. The full InChI is InChI=1S/C29H31BrN4O9/c1-29(27(37)42-7)25(35)20-15-10-14(30)12-34(17(15)11-18(22(20)32-29)43-28(38)33(2)3)26(36)16-8-13-9-19(39-4)23(40-5)24(41-6)21(13)31-16/h8-9,11,14,31-32H,10,12H2,1-7H3/t14-,29+/m0/s1.
What are the key properties of methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate?
methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate has a molecular weight of 659.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate is sourced from PubChem (CID 10746910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).