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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Related Compounds

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
6-[(2R)-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1H-indole
CID 44340836
6-methoxy-1-(phenylsulfonyl)-1H-indole
CID 852507
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413494
4-(6-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413495
4-(4,6-dimethoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 16037746
N-[2-methoxy-5-(6-methoxy-3-methylindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 71450107
N-[5-(5-fluoro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71451924
N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
CID 71451926
N-[5-(5-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71453737

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).