methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol

C24H30N2O4S — CID 3035894

IUPACmethanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
SMILESCS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O.CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)
InChIKeyACXQCFGTCOWPAQ-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.49
Rot. Bonds6

About methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol

methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol (PubChem CID 3035894) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol.

Molecular Properties

Compound Namemethanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
PubChem CID3035894
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Namemethanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
SMILESCS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O.CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)
InChIKeyACXQCFGTCOWPAQ-UHFFFAOYSA-N
XLogP4.49
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol?
The IUPAC name of methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol (CID 3035894) is methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol.
What is the SMILES notation for methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol?
The canonical SMILES for methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol is CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1.
What is the InChIKey of methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol?
The InChIKey is ACXQCFGTCOWPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol?
methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol has a molecular weight of 442.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol is sourced from PubChem (CID 3035894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).