N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid

C22H30N3O7PS — CID 71455475

IUPACN-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3ccc(C)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C22H27N3O3S.H3O4P/c1-16-4-7-20(15-21(16)23-18-9-11-24(2)12-10-18)29(26,27)25-13-8-17-5-6-19(28-3)14-22(17)25;1-5(2,3)4/h4-8,13-15,18,23H,9-12H2,1-3H3;(H3,1,2,3,4)
InChIKeyJZLBCZLGEFACKX-UHFFFAOYSA-N
MW511.54 g/mol
LogP2.77
Rot. Bonds5

About N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid

N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (PubChem CID 71455475) has the molecular formula C22H30N3O7PS and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.

Molecular Properties

Compound NameN-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
PubChem CID71455475
Molecular FormulaC22H30N3O7PS
Molecular Weight511.54 g/mol
Exact Mass511.15
IUPAC NameN-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3ccc(C)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C22H27N3O3S.H3O4P/c1-16-4-7-20(15-21(16)23-18-9-11-24(2)12-10-18)29(26,27)25-13-8-17-5-6-19(28-3)14-22(17)25;1-5(2,3)4/h4-8,13-15,18,23H,9-12H2,1-3H3;(H3,1,2,3,4)
InChIKeyJZLBCZLGEFACKX-UHFFFAOYSA-N
XLogP2.77
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.77
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-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The IUPAC name of N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (CID 71455475) is N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.
What is the SMILES notation for N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The canonical SMILES for N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is COc1ccc2ccn(S(=O)(=O)c3ccc(C)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O.
What is the InChIKey of N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The InChIKey is JZLBCZLGEFACKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.H3O4P/c1-16-4-7-20(15-21(16)23-18-9-11-24(2)12-10-18)29(26,27)25-13-8-17-5-6-19(28-3)14-22(17)25;1-5(2,3)4/h4-8,13-15,18,23H,9-12H2,1-3H3;(H3,1,2,3,4).
What are the key properties of N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid has a molecular weight of 511.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is sourced from PubChem (CID 71455475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).