4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine

C28H43N3O7S2 — CID 162237654

IUPAC4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine
SMILESCC(=O)C(C)CCCCS(=O)(=O)O.CC1=Nc2ccccc2C1(C)CCCCS(=O)(=O)O.NNc1ccccc1
InChIInChI=1S/C14H19NO3S.C8H16O4S.C6H8N2/c1-11-14(2,9-5-6-10-19(16,17)18)12-7-3-4-8-13(12)15-11;1-7(8(2)9)5-3-4-6-13(10,11)12;7-8-6-4-2-1-3-5-6/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,10,11,12);1-5,8H,7H2
InChIKeyZWGXVVIGVLAJFD-UHFFFAOYSA-N
MW597.80 g/mol
LogP5.35
Rot. Bonds12

About 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine

4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine (PubChem CID 162237654) has the molecular formula C28H43N3O7S2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine.

Molecular Properties

Compound Name4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine
PubChem CID162237654
Molecular FormulaC28H43N3O7S2
Molecular Weight597.80 g/mol
Exact Mass597.25
IUPAC Name4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine
SMILESCC(=O)C(C)CCCCS(=O)(=O)O.CC1=Nc2ccccc2C1(C)CCCCS(=O)(=O)O.NNc1ccccc1
InChIInChI=1S/C14H19NO3S.C8H16O4S.C6H8N2/c1-11-14(2,9-5-6-10-19(16,17)18)12-7-3-4-8-13(12)15-11;1-7(8(2)9)5-3-4-6-13(10,11)12;7-8-6-4-2-1-3-5-6/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,10,11,12);1-5,8H,7H2
InChIKeyZWGXVVIGVLAJFD-UHFFFAOYSA-N
XLogP5.35
TPSA176.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine?
The IUPAC name of 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine (CID 162237654) is 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine.
What is the SMILES notation for 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine?
The canonical SMILES for 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine is CC(=O)C(C)CCCCS(=O)(=O)O.CC1=Nc2ccccc2C1(C)CCCCS(=O)(=O)O.NNc1ccccc1.
What is the InChIKey of 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine?
The InChIKey is ZWGXVVIGVLAJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S.C8H16O4S.C6H8N2/c1-11-14(2,9-5-6-10-19(16,17)18)12-7-3-4-8-13(12)15-11;1-7(8(2)9)5-3-4-6-13(10,11)12;7-8-6-4-2-1-3-5-6/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,10,11,12);1-5,8H,7H2.
What are the key properties of 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine?
4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine has a molecular weight of 597.80 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylindol-3-yl)butane-1-sulfonic acid;5-methyl-6-oxoheptane-1-sulfonic acid;phenylhydrazine is sourced from PubChem (CID 162237654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).