8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane

C25H29ClN2O2S — CID 143657032

IUPAC8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane
SMILESCC.CCCCOc1ccc(-c2cccc(S(=O)CC)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C23H23ClN2O2S.C2H6/c1-3-5-11-28-20-10-9-18(15-7-6-8-17(12-15)29(27)4-2)21-19-13-16(24)14-25-23(19)26-22(20)21;1-2/h6-10,12-14H,3-5,11H2,1-2H3,(H,25,26);1-2H3
InChIKeyWQYMDMDNYPATEW-UHFFFAOYSA-N
MW457.04 g/mol
LogP7.37
Rot. Bonds7

About 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane

8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane (PubChem CID 143657032) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane.

Molecular Properties

Compound Name8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane
PubChem CID143657032
Molecular FormulaC25H29ClN2O2S
Molecular Weight457.04 g/mol
Exact Mass456.16
IUPAC Name8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane
SMILESCC.CCCCOc1ccc(-c2cccc(S(=O)CC)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C23H23ClN2O2S.C2H6/c1-3-5-11-28-20-10-9-18(15-7-6-8-17(12-15)29(27)4-2)21-19-13-16(24)14-25-23(19)26-22(20)21;1-2/h6-10,12-14H,3-5,11H2,1-2H3,(H,25,26);1-2H3
InChIKeyWQYMDMDNYPATEW-UHFFFAOYSA-N
XLogP7.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.04
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane?
The IUPAC name of 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane (CID 143657032) is 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane.
What is the SMILES notation for 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane?
The canonical SMILES for 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane is CC.CCCCOc1ccc(-c2cccc(S(=O)CC)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane?
The InChIKey is WQYMDMDNYPATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S.C2H6/c1-3-5-11-28-20-10-9-18(15-7-6-8-17(12-15)29(27)4-2)21-19-13-16(24)14-25-23(19)26-22(20)21;1-2/h6-10,12-14H,3-5,11H2,1-2H3,(H,25,26);1-2H3.
What are the key properties of 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane?
8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane has a molecular weight of 457.04 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane is sourced from PubChem (CID 143657032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).