methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C19H17N3O4S — CID 16760524

IUPACmethanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESCS(=O)(=O)O.O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C18H13N3O.CH4O3S/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13;1-5(2,3)4/h1-11,20H,(H,21,22);1H3,(H,2,3,4)/b16-10-;
InChIKeyZUDPNBZMAJGYTE-HYMQDMCPSA-N
MW383.43 g/mol
LogP3.07
Rot. Bonds2

About methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 16760524) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Namemethanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID16760524
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESCS(=O)(=O)O.O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C18H13N3O.CH4O3S/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13;1-5(2,3)4/h1-11,20H,(H,21,22);1H3,(H,2,3,4)/b16-10-;
InChIKeyZUDPNBZMAJGYTE-HYMQDMCPSA-N
XLogP3.07
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 16760524) is methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is CS(=O)(=O)O.O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1.
What is the InChIKey of methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is ZUDPNBZMAJGYTE-HYMQDMCPSA-N. The full InChI is InChI=1S/C18H13N3O.CH4O3S/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13;1-5(2,3)4/h1-11,20H,(H,21,22);1H3,(H,2,3,4)/b16-10-;.
What are the key properties of methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 383.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 16760524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).