1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate

C25H22Br2Cl2N2O6 — CID 159823279

IUPAC1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(Br)cc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2cc(Cl)c(Br)cc12
InChIInChI=1S/C15H15BrClNO4.C10H7BrClNO2/c1-15(2,3)22-14(20)18-7-9(13(19)21-4)8-5-10(16)11(17)6-12(8)18;1-15-10(14)6-4-13-9-3-8(12)7(11)2-5(6)9/h5-7H,1-4H3;2-4,13H,1H3
InChIKeyNMMXPHMHMBTRBC-UHFFFAOYSA-N
MW677.17 g/mol
LogP8.00
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate

1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate (PubChem CID 159823279) has the molecular formula C25H22Br2Cl2N2O6 and a molecular weight of 677.17 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
PubChem CID159823279
Molecular FormulaC25H22Br2Cl2N2O6
Molecular Weight677.17 g/mol
Exact Mass673.92
IUPAC Name1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(Br)cc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2cc(Cl)c(Br)cc12
InChIInChI=1S/C15H15BrClNO4.C10H7BrClNO2/c1-15(2,3)22-14(20)18-7-9(13(19)21-4)8-5-10(16)11(17)6-12(8)18;1-15-10(14)6-4-13-9-3-8(12)7(11)2-5(6)9/h5-7H,1-4H3;2-4,13H,1H3
InChIKeyNMMXPHMHMBTRBC-UHFFFAOYSA-N
XLogP8.00
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.17
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 158350868
CID 167467608
CID 167467608
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
CID 67695947
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate (CID 159823279) is 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2cc(Cl)c(Br)cc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2cc(Cl)c(Br)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate?
The InChIKey is NMMXPHMHMBTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO4.C10H7BrClNO2/c1-15(2,3)22-14(20)18-7-9(13(19)21-4)8-5-10(16)11(17)6-12(8)18;1-15-10(14)6-4-13-9-3-8(12)7(11)2-5(6)9/h5-7H,1-4H3;2-4,13H,1H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate?
1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate has a molecular weight of 677.17 g/mol, XLogP of 8.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate is sourced from PubChem (CID 159823279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).