(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid

C20H16Br2N2O6S — CID 162894211

IUPAC(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid
SMILESCOC(=O)n1cc(C(OCc2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C20H16Br2N2O6S/c1-29-20(25)24-9-16(15-5-3-13(22)7-18(15)24)19(31(26,27)28)30-10-11-8-23-17-6-12(21)2-4-14(11)17/h2-9,19,23H,10H2,1H3,(H,26,27,28)
InChIKeyRZZWSRHYTWHZOC-UHFFFAOYSA-N
MW572.23 g/mol
LogP5.37
Rot. Bonds5

About (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid

(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid (PubChem CID 162894211) has the molecular formula C20H16Br2N2O6S and a molecular weight of 572.23 g/mol. Its IUPAC name is (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid
PubChem CID162894211
Molecular FormulaC20H16Br2N2O6S
Molecular Weight572.23 g/mol
Exact Mass569.91
IUPAC Name(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid
SMILESCOC(=O)n1cc(C(OCc2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C20H16Br2N2O6S/c1-29-20(25)24-9-16(15-5-3-13(22)7-18(15)24)19(31(26,27)28)30-10-11-8-23-17-6-12(21)2-4-14(11)17/h2-9,19,23H,10H2,1H3,(H,26,27,28)
InChIKeyRZZWSRHYTWHZOC-UHFFFAOYSA-N
XLogP5.37
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.23
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
CID 163038085
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)ethanol
CID 82277649
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
CID 165079996
(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 102142998
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166911546
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
CID 29129198
2-[1-(6-bromo-1H-indol-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
CID 11189002
methyl 3,5,6-tribromoindole-1-carboxylate
CID 125474469
6-bromo-3-(ethylsulfanylmethyl)-1H-indole
CID 57138871

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid?
The IUPAC name of (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid (CID 162894211) is (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid.
What is the SMILES notation for (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid?
The canonical SMILES for (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid is COC(=O)n1cc(C(OCc2c[nH]c3cc(Br)ccc23)S(=O)(=O)O)c2ccc(Br)cc21.
What is the InChIKey of (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid?
The InChIKey is RZZWSRHYTWHZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2O6S/c1-29-20(25)24-9-16(15-5-3-13(22)7-18(15)24)19(31(26,27)28)30-10-11-8-23-17-6-12(21)2-4-14(11)17/h2-9,19,23H,10H2,1H3,(H,26,27,28).
What are the key properties of (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid?
(6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid has a molecular weight of 572.23 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1H-indol-3-yl)methoxy-(6-bromo-1-methoxycarbonylindol-3-yl)methanesulfonic acid is sourced from PubChem (CID 162894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).