4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole

C17H19N3O4S — CID 113090263

IUPAC4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1c(C)noc1C)C3
InChIInChI=1S/C17H19N3O4S/c1-10-17(11(2)24-19-10)25(21,22)20-7-6-13-14-8-12(23-3)4-5-15(14)18-16(13)9-20/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyBUYDGWICKQUISJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.53
Rot. Bonds3

About 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 113090263) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID113090263
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1c(C)noc1C)C3
InChIInChI=1S/C17H19N3O4S/c1-10-17(11(2)24-19-10)25(21,22)20-7-6-13-14-8-12(23-3)4-5-15(14)18-16(13)9-20/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyBUYDGWICKQUISJ-UHFFFAOYSA-N
XLogP2.53
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-3,5-dimethyl-1,2-oxazole
CID 110197656
4-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 39668146
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
3,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1,2-oxazole
CID 53185454
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707261

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 113090263) is 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole is COc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1c(C)noc1C)C3.
What is the InChIKey of 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BUYDGWICKQUISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-10-17(11(2)24-19-10)25(21,22)20-7-6-13-14-8-12(23-3)4-5-15(14)18-16(13)9-20/h4-5,8,18H,6-7,9H2,1-3H3.
What are the key properties of 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 361.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 113090263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).