1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole

C27H33N5S — CID 73346409

IUPAC1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole
SMILESCC1CCCN(Cc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccccc23)C1
InChIInChI=1S/C27H33N5S/c1-19(2)33-27-29-28-26(32(27)21-12-6-5-7-13-21)25-23(18-31-16-10-11-20(3)17-31)22-14-8-9-15-24(22)30(25)4/h5-9,12-15,19-20H,10-11,16-18H2,1-4H3
InChIKeyJOJKKXPCECQKAO-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.16
Rot. Bonds6

About 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole

1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole (PubChem CID 73346409) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole.

Molecular Properties

Compound Name1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole
PubChem CID73346409
Molecular FormulaC27H33N5S
Molecular Weight459.66 g/mol
Exact Mass459.25
IUPAC Name1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole
SMILESCC1CCCN(Cc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccccc23)C1
InChIInChI=1S/C27H33N5S/c1-19(2)33-27-29-28-26(32(27)21-12-6-5-7-13-21)25-23(18-31-16-10-11-20(3)17-31)22-14-8-9-15-24(22)30(25)4/h5-9,12-15,19-20H,10-11,16-18H2,1-4H3
InChIKeyJOJKKXPCECQKAO-UHFFFAOYSA-N
XLogP6.16
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.16
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-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?
The IUPAC name of 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole (CID 73346409) is 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole.
What is the SMILES notation for 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?
The canonical SMILES for 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole is CC1CCCN(Cc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccccc23)C1.
What is the InChIKey of 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?
The InChIKey is JOJKKXPCECQKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5S/c1-19(2)33-27-29-28-26(32(27)21-12-6-5-7-13-21)25-23(18-31-16-10-11-20(3)17-31)22-14-8-9-15-24(22)30(25)4/h5-9,12-15,19-20H,10-11,16-18H2,1-4H3.
What are the key properties of 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?
1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole has a molecular weight of 459.66 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole is sourced from PubChem (CID 73346409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).