1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole

C28H34N4O3S — CID 50779316

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)c3ccccc32)c1
InChIInChI=1S/C28H34N4O3S/c1-19-28(21(3)30(4)29-19)36(33,34)31-15-13-23(14-16-31)27-20(2)32(26-12-7-6-11-25(26)27)18-22-9-8-10-24(17-22)35-5/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeyINQVIUVOVOGGPW-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.93
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole (PubChem CID 50779316) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
PubChem CID50779316
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)c3ccccc32)c1
InChIInChI=1S/C28H34N4O3S/c1-19-28(21(3)30(4)29-19)36(33,34)31-15-13-23(14-16-31)27-20(2)32(26-12-7-6-11-25(26)27)18-22-9-8-10-24(17-22)35-5/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeyINQVIUVOVOGGPW-UHFFFAOYSA-N
XLogP4.93
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole (CID 50779316) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole is COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)c3ccccc32)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
The InChIKey is INQVIUVOVOGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-19-28(21(3)30(4)29-19)36(33,34)31-15-13-23(14-16-31)27-20(2)32(26-12-7-6-11-25(26)27)18-22-9-8-10-24(17-22)35-5/h6-12,17,23H,13-16,18H2,1-5H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole has a molecular weight of 506.67 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 50779316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).