8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C18H26N2O2S — CID 113089514

IUPAC8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCCS(=O)(=O)N1CCc2[nH]c3ccc(C(C)(C)C)cc3c2C1
InChIInChI=1S/C18H26N2O2S/c1-5-10-23(21,22)20-9-8-17-15(12-20)14-11-13(18(2,3)4)6-7-16(14)19-17/h6-7,11,19H,5,8-10,12H2,1-4H3
InChIKeyFYLZMPYEHPEYMJ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.56
Rot. Bonds3

About 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089514) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089514
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCCS(=O)(=O)N1CCc2[nH]c3ccc(C(C)(C)C)cc3c2C1
InChIInChI=1S/C18H26N2O2S/c1-5-10-23(21,22)20-9-8-17-15(12-20)14-11-13(18(2,3)4)6-7-16(14)19-17/h6-7,11,19H,5,8-10,12H2,1-4H3
InChIKeyFYLZMPYEHPEYMJ-UHFFFAOYSA-N
XLogP3.56
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081896
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089514) is 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CCCS(=O)(=O)N1CCc2[nH]c3ccc(C(C)(C)C)cc3c2C1.
What is the InChIKey of 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is FYLZMPYEHPEYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-5-10-23(21,22)20-9-8-17-15(12-20)14-11-13(18(2,3)4)6-7-16(14)19-17/h6-7,11,19H,5,8-10,12H2,1-4H3.
What are the key properties of 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 334.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).