N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid

C21H28N3O7PS — CID 71455477

IUPACN-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3cccc(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C21H25N3O3S.H3O4P/c1-23-11-9-17(10-12-23)22-18-4-3-5-20(14-18)28(25,26)24-13-8-16-6-7-19(27-2)15-21(16)24;1-5(2,3)4/h3-8,13-15,17,22H,9-12H2,1-2H3;(H3,1,2,3,4)
InChIKeyMVZRVKYHPWWIIO-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.46
Rot. Bonds5

About N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid

N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (PubChem CID 71455477) has the molecular formula C21H28N3O7PS and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.

Molecular Properties

Compound NameN-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
PubChem CID71455477
Molecular FormulaC21H28N3O7PS
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC NameN-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3cccc(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C21H25N3O3S.H3O4P/c1-23-11-9-17(10-12-23)22-18-4-3-5-20(14-18)28(25,26)24-13-8-16-6-7-19(27-2)15-21(16)24;1-5(2,3)4/h3-8,13-15,17,22H,9-12H2,1-2H3;(H3,1,2,3,4)
InChIKeyMVZRVKYHPWWIIO-UHFFFAOYSA-N
XLogP2.46
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The IUPAC name of N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (CID 71455477) is N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.
What is the SMILES notation for N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The canonical SMILES for N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is COc1ccc2ccn(S(=O)(=O)c3cccc(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O.
What is the InChIKey of N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The InChIKey is MVZRVKYHPWWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.H3O4P/c1-23-11-9-17(10-12-23)22-18-4-3-5-20(14-18)28(25,26)24-13-8-16-6-7-19(27-2)15-21(16)24;1-5(2,3)4/h3-8,13-15,17,22H,9-12H2,1-2H3;(H3,1,2,3,4).
What are the key properties of N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid has a molecular weight of 497.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is sourced from PubChem (CID 71455477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).