(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid

C20H16Br2N2O6S — CID 163038085

IUPAC(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
SMILESCOC(=O)n1cc([C@](OC)(c2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1
InChIKeyOODYBCNKASMAJO-FQEVSTJZSA-N
MW572.23 g/mol
LogP5.00
Rot. Bonds4

About (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid

(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid (PubChem CID 163038085) has the molecular formula C20H16Br2N2O6S and a molecular weight of 572.23 g/mol. Its IUPAC name is (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid.

Molecular Properties

Compound Name(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
PubChem CID163038085
Molecular FormulaC20H16Br2N2O6S
Molecular Weight572.23 g/mol
Exact Mass569.91
IUPAC Name(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
SMILESCOC(=O)n1cc([C@](OC)(c2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1
InChIKeyOODYBCNKASMAJO-FQEVSTJZSA-N
XLogP5.00
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.23
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid with MolForge

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Related Compounds

(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid
CID 162894211
6-bromo-3-[2-(6-bromo-1H-indol-3-yl)propan-2-yl]-1H-indole
CID 155941539
N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
CID 165079996
2-(6-bromo-1H-indol-3-yl)-N,2-dimethylpropan-1-amine
CID 84642871
methyl 3,5,6-tribromoindole-1-carboxylate
CID 125474469
methyl 3-bromoindole-1-carboxylate
CID 82381716
2-[6-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-oxoacetamide
CID 166911495
dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate
CID 10928682
2-(6-bromo-1H-indol-3-yl)-2-ethylbutanenitrile
CID 154958366
2-amino-N-(6-bromo-1H-indol-3-yl)-2-(1-methylcyclopropyl)acetamide
CID 166276758

Frequently Asked Questions

What is the IUPAC name of (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid?
The IUPAC name of (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid (CID 163038085) is (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid.
What is the SMILES notation for (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid?
The canonical SMILES for (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid is COC(=O)n1cc([C@](OC)(c2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21.
What is the InChIKey of (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid?
The InChIKey is OODYBCNKASMAJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid?
(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid has a molecular weight of 572.23 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid is sourced from PubChem (CID 163038085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).