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

C26H27BrN3O11P — CID 15508294

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)Nc2c(OP(=O)(O)O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C26H27BrN3O11P/c1-26(25(33)40-5)23(31)18-13-8-12(27)10-30(15(13)9-16(20(18)29-26)41-42(34,35)36)24(32)14-6-11-7-17(37-2)21(38-3)22(39-4)19(11)28-14/h6-7,9,12,28-29H,8,10H2,1-5H3,(H2,34,35,36)/t12-,26+/m0/s1
InChIKeyJHZAZFGPTAWTKM-GWQKEKGPSA-N
MW668.39 g/mol
LogP3.17
Rot. Bonds7

About 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

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 (PubChem CID 15508294) has the molecular formula C26H27BrN3O11P and a molecular weight of 668.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15508294
Molecular FormulaC26H27BrN3O11P
Molecular Weight668.39 g/mol
Exact Mass667.06
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)Nc2c(OP(=O)(O)O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C26H27BrN3O11P/c1-26(25(33)40-5)23(31)18-13-8-12(27)10-30(15(13)9-16(20(18)29-26)41-42(34,35)36)24(32)14-6-11-7-17(37-2)21(38-3)22(39-4)19(11)28-14/h6-7,9,12,28-29H,8,10H2,1-5H3,(H2,34,35,36)/t12-,26+/m0/s1
InChIKeyJHZAZFGPTAWTKM-GWQKEKGPSA-N
XLogP3.17
TPSA185.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.39
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)Nc2c(OP(=O)(O)O)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-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?
The InChIKey is JHZAZFGPTAWTKM-GWQKEKGPSA-N. The full InChI is InChI=1S/C26H27BrN3O11P/c1-26(25(33)40-5)23(31)18-13-8-12(27)10-30(15(13)9-16(20(18)29-26)41-42(34,35)36)24(32)14-6-11-7-17(37-2)21(38-3)22(39-4)19(11)28-14/h6-7,9,12,28-29H,8,10H2,1-5H3,(H2,34,35,36)/t12-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15508294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).