8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole

C24H22N2O3S — CID 88587524

IUPAC8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole
SMILESC#CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C24H22N2O3S/c1-4-6-12-29-21-11-10-19(17-8-7-9-18(14-17)30(27,28)5-2)22-20-13-16(3)15-25-24(20)26-23(21)22/h1,7-11,13-15H,5-6,12H2,2-3H3,(H,25,26)
InChIKeyRGWYTRWTFPHPOX-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.89
Rot. Bonds6

About 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole

8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole (PubChem CID 88587524) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole
PubChem CID88587524
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole
SMILESC#CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C24H22N2O3S/c1-4-6-12-29-21-11-10-19(17-8-7-9-18(14-17)30(27,28)5-2)22-20-13-16(3)15-25-24(20)26-23(21)22/h1,7-11,13-15H,5-6,12H2,2-3H3,(H,25,26)
InChIKeyRGWYTRWTFPHPOX-UHFFFAOYSA-N
XLogP4.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole?
The IUPAC name of 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole (CID 88587524) is 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole is C#CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.
What is the InChIKey of 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole?
The InChIKey is RGWYTRWTFPHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-4-6-12-29-21-11-10-19(17-8-7-9-18(14-17)30(27,28)5-2)22-20-13-16(3)15-25-24(20)26-23(21)22/h1,7-11,13-15H,5-6,12H2,2-3H3,(H,25,26).
What are the key properties of 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole?
8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole has a molecular weight of 418.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 88587524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).