1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid

C22H25ClN4O5S — CID 87416466

IUPAC1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid
SMILESCOCC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3)cc21.Cn1ccc(S(=O)(=O)O)n1
InChIInChI=1S/C18H19ClN2O2.C4H6N2O3S/c1-23-12-18(22)21-9-8-14-4-7-16(10-17(14)21)20-11-13-2-5-15(19)6-3-13;1-6-3-2-4(5-6)10(7,8)9/h2-7,10,20H,8-9,11-12H2,1H3;2-3H,1H3,(H,7,8,9)
InChIKeyRFSPLAPTMXQYHL-UHFFFAOYSA-N
MW492.99 g/mol
LogP3.15
Rot. Bonds6

About 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid

1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid (PubChem CID 87416466) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid
PubChem CID87416466
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid
SMILESCOCC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3)cc21.Cn1ccc(S(=O)(=O)O)n1
InChIInChI=1S/C18H19ClN2O2.C4H6N2O3S/c1-23-12-18(22)21-9-8-14-4-7-16(10-17(14)21)20-11-13-2-5-15(19)6-3-13;1-6-3-2-4(5-6)10(7,8)9/h2-7,10,20H,8-9,11-12H2,1H3;2-3H,1H3,(H,7,8,9)
InChIKeyRFSPLAPTMXQYHL-UHFFFAOYSA-N
XLogP3.15
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid?
The IUPAC name of 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid (CID 87416466) is 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid is COCC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3)cc21.Cn1ccc(S(=O)(=O)O)n1.
What is the InChIKey of 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid?
The InChIKey is RFSPLAPTMXQYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2.C4H6N2O3S/c1-23-12-18(22)21-9-8-14-4-7-16(10-17(14)21)20-11-13-2-5-15(19)6-3-13;1-6-3-2-4(5-6)10(7,8)9/h2-7,10,20H,8-9,11-12H2,1H3;2-3H,1H3,(H,7,8,9).
What are the key properties of 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid?
1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid has a molecular weight of 492.99 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid is sourced from PubChem (CID 87416466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).