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

C22H30N3O8PS — CID 71459111

IUPACN-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C22H27N3O4S.H3O4P/c1-24-11-9-17(10-12-24)23-20-15-19(6-7-22(20)29-3)30(26,27)25-13-8-16-4-5-18(28-2)14-21(16)25;1-5(2,3)4/h4-8,13-15,17,23H,9-12H2,1-3H3;(H3,1,2,3,4)
InChIKeyHZDBFKSXBLTSGM-UHFFFAOYSA-N
MW527.54 g/mol
LogP2.47
Rot. Bonds6

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

N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (PubChem CID 71459111) has the molecular formula C22H30N3O8PS and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.

Molecular Properties

Compound NameN-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
PubChem CID71459111
Molecular FormulaC22H30N3O8PS
Molecular Weight527.54 g/mol
Exact Mass527.15
IUPAC NameN-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid
SMILESCOc1ccc2ccn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O
InChIInChI=1S/C22H27N3O4S.H3O4P/c1-24-11-9-17(10-12-24)23-20-15-19(6-7-22(20)29-3)30(26,27)25-13-8-16-4-5-18(28-2)14-21(16)25;1-5(2,3)4/h4-8,13-15,17,23H,9-12H2,1-3H3;(H3,1,2,3,4)
InChIKeyHZDBFKSXBLTSGM-UHFFFAOYSA-N
XLogP2.47
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The IUPAC name of N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid (CID 71459111) is N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid.
What is the SMILES notation for N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The canonical SMILES for N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is COc1ccc2ccn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O.
What is the InChIKey of N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
The InChIKey is HZDBFKSXBLTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.H3O4P/c1-24-11-9-17(10-12-24)23-20-15-19(6-7-22(20)29-3)30(26,27)25-13-8-16-4-5-18(28-2)14-21(16)25;1-5(2,3)4/h4-8,13-15,17,23H,9-12H2,1-3H3;(H3,1,2,3,4).
What are the key properties of N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid?
N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid has a molecular weight of 527.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(6-methoxyindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;phosphoric acid is sourced from PubChem (CID 71459111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).