methanesulfonic acid;methyl 1H-indole-6-carboxylate

C11H13NO5S — CID 174921301

IUPACmethanesulfonic acid;methyl 1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc[nH]c2c1.CS(=O)(=O)O
InChIInChI=1S/C10H9NO2.CH4O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-5(2,3)4/h2-6,11H,1H3;1H3,(H,2,3,4)
InChIKeyJAUVRAPXJSMPLQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.46
Rot. Bonds1

About methanesulfonic acid;methyl 1H-indole-6-carboxylate

methanesulfonic acid;methyl 1H-indole-6-carboxylate (PubChem CID 174921301) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methanesulfonic acid;methyl 1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 1H-indole-6-carboxylate
PubChem CID174921301
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethanesulfonic acid;methyl 1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc[nH]c2c1.CS(=O)(=O)O
InChIInChI=1S/C10H9NO2.CH4O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-5(2,3)4/h2-6,11H,1H3;1H3,(H,2,3,4)
InChIKeyJAUVRAPXJSMPLQ-UHFFFAOYSA-N
XLogP1.46
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 175802798
methyl 4-(1H-indole-6-carbonylamino)benzoate
CID 46460139
chloro 1H-indole-6-carboxylate
CID 175606503
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
ethane;1H-indole-6-carboxylic acid
CID 142472960
N-[2-(methanesulfonamido)ethyl]-1H-indole-6-carboxamide
CID 55028268
ethane;methyl naphthalene-2-carboxylate
CID 143895262
N-tert-butyl-1H-indole-6-carboxamide
CID 47299645
methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 157434836
N-(4-methoxybutan-2-yl)-1H-indole-6-carboxamide
CID 62640630
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
N-[2-(2-methoxyethylamino)ethyl]-1H-indole-6-carboxamide
CID 83040136

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 1H-indole-6-carboxylate?
The IUPAC name of methanesulfonic acid;methyl 1H-indole-6-carboxylate (CID 174921301) is methanesulfonic acid;methyl 1H-indole-6-carboxylate.
What is the SMILES notation for methanesulfonic acid;methyl 1H-indole-6-carboxylate?
The canonical SMILES for methanesulfonic acid;methyl 1H-indole-6-carboxylate is COC(=O)c1ccc2cc[nH]c2c1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 1H-indole-6-carboxylate?
The InChIKey is JAUVRAPXJSMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.CH4O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-5(2,3)4/h2-6,11H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 1H-indole-6-carboxylate?
methanesulfonic acid;methyl 1H-indole-6-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 1H-indole-6-carboxylate is sourced from PubChem (CID 174921301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).