4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C27H31N3O4S — CID 50779418

IUPAC4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1
InChIInChI=1S/C27H31N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-11,16,22H,12-15,17H2,1-4H3
InChIKeyYBYQDHWXCXKOCP-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.18
Rot. Bonds6

About 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 50779418) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID50779418
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1
InChIInChI=1S/C27H31N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-11,16,22H,12-15,17H2,1-4H3
InChIKeyYBYQDHWXCXKOCP-UHFFFAOYSA-N
XLogP5.18
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.18
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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Related Compounds

CID 71461757
CID 71461757
CID 110197656
CID 110197656
CID 46323050
CID 46323050
CID 46323059
CID 46323059
CID 53012550
CID 53012550
CID 53012555
CID 53012555
CID 53012563
CID 53012563
CID 126952782
CID 126952782
CID 146120644
CID 146120644
CID 20858466
CID 20858466
CID 20858480
CID 20858480
CID 53011399
CID 53011399

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 50779418) is 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1.
What is the InChIKey of 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is YBYQDHWXCXKOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-11,16,22H,12-15,17H2,1-4H3.
What are the key properties of 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 493.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 50779418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).