methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate

C26H27BrN2O6 — CID 10506694

IUPACmethyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(C=O)cn(C[C@H]3[C@H](Br)N3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C26H27BrN2O6/c1-26(2,3)35-25(32)29-20(23(29)27)13-28-12-18(14-30)22-19(28)10-17(24(31)33-4)11-21(22)34-15-16-8-6-5-7-9-16/h5-12,14,20,23H,13,15H2,1-4H3/t20-,23+,29?/m0/s1
InChIKeyRVBQTZMOIWMFSW-KAULRXSXSA-N
MW543.41 g/mol
LogP5.16
Rot. Bonds7

About methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate

methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate (PubChem CID 10506694) has the molecular formula C26H27BrN2O6 and a molecular weight of 543.41 g/mol. Its IUPAC name is methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
PubChem CID10506694
Molecular FormulaC26H27BrN2O6
Molecular Weight543.41 g/mol
Exact Mass542.11
IUPAC Namemethyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(C=O)cn(C[C@H]3[C@H](Br)N3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C26H27BrN2O6/c1-26(2,3)35-25(32)29-20(23(29)27)13-28-12-18(14-30)22-19(28)10-17(24(31)33-4)11-21(22)34-15-16-8-6-5-7-9-16/h5-12,14,20,23H,13,15H2,1-4H3/t20-,23+,29?/m0/s1
InChIKeyRVBQTZMOIWMFSW-KAULRXSXSA-N
XLogP5.16
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-(2-sulfanylidene-1-pyridinyl) (2R,3S)-3-[(6-methoxycarbonyl-4-phenylmethoxyindol-1-yl)methyl]aziridine-1,2-dicarboxylate
CID 10579278
tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate
CID 10068097
5-O-tert-butyl 12-O-methyl (4S,6R,7R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10627077
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 121430552
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate?
The IUPAC name of methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate (CID 10506694) is methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate.
What is the SMILES notation for methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate?
The canonical SMILES for methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate is COC(=O)c1cc(OCc2ccccc2)c2c(C=O)cn(C[C@H]3[C@H](Br)N3C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate?
The InChIKey is RVBQTZMOIWMFSW-KAULRXSXSA-N. The full InChI is InChI=1S/C26H27BrN2O6/c1-26(2,3)35-25(32)29-20(23(29)27)13-28-12-18(14-30)22-19(28)10-17(24(31)33-4)11-21(22)34-15-16-8-6-5-7-9-16/h5-12,14,20,23H,13,15H2,1-4H3/t20-,23+,29?/m0/s1.
What are the key properties of methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate?
methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate has a molecular weight of 543.41 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate is sourced from PubChem (CID 10506694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).