2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate

C12H14N2O5S — CID 10590171

IUPAC2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate
SMILESCn1ccc2ccc([N+](=O)[O-])c(CCOS(C)(=O)=O)c21
InChIInChI=1S/C12H14N2O5S/c1-13-7-5-9-3-4-11(14(15)16)10(12(9)13)6-8-19-20(2,17)18/h3-5,7H,6,8H2,1-2H3
InChIKeyJBEGQYKFASPXNZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.61
Rot. Bonds5

About 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate

2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate (PubChem CID 10590171) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate
PubChem CID10590171
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate
SMILESCn1ccc2ccc([N+](=O)[O-])c(CCOS(C)(=O)=O)c21
InChIInChI=1S/C12H14N2O5S/c1-13-7-5-9-3-4-11(14(15)16)10(12(9)13)6-8-19-20(2,17)18/h3-5,7H,6,8H2,1-2H3
InChIKeyJBEGQYKFASPXNZ-UHFFFAOYSA-N
XLogP1.61
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole
CID 134907574
5-bromo-1-methyl-7-nitroindole
CID 67236498
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
CID 167454819
2-(5-nitroindazol-2-yl)ethyl methanesulfonate
CID 118253023
2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile
CID 14269764
1-methyl-6-nitroindazol-7-amine
CID 76846031
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
2-(2-methylpyrazol-3-yl)ethyl methanesulfonate
CID 118545210
[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate
CID 141418436

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate (CID 10590171) is 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate is Cn1ccc2ccc([N+](=O)[O-])c(CCOS(C)(=O)=O)c21.
What is the InChIKey of 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate?
The InChIKey is JBEGQYKFASPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-13-7-5-9-3-4-11(14(15)16)10(12(9)13)6-8-19-20(2,17)18/h3-5,7H,6,8H2,1-2H3.
What are the key properties of 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate?
2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate has a molecular weight of 298.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-6-nitroindol-7-yl)ethyl methanesulfonate is sourced from PubChem (CID 10590171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).