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

C27H32N2O2S — CID 143880504

IUPAC8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane
SMILESCC.CCCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C25H26N2O2S.C2H6/c1-3-4-12-29-22-11-10-20(17-6-5-7-19(14-17)30(28)18-8-9-18)23-21-13-16(2)15-26-25(21)27-24(22)23;1-2/h5-7,10-11,13-15,18H,3-4,8-9,12H2,1-2H3,(H,26,27);1-2H3
InChIKeyCZNVTSPAWJTTLX-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.17
Rot. Bonds7

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

8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane (PubChem CID 143880504) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane.

Molecular Properties

Compound Name8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane
PubChem CID143880504
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane
SMILESCC.CCCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C25H26N2O2S.C2H6/c1-3-4-12-29-22-11-10-20(17-6-5-7-19(14-17)30(28)18-8-9-18)23-21-13-16(2)15-26-25(21)27-24(22)23;1-2/h5-7,10-11,13-15,18H,3-4,8-9,12H2,1-2H3,(H,26,27);1-2H3
InChIKeyCZNVTSPAWJTTLX-UHFFFAOYSA-N
XLogP7.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 57.17
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-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane?
The IUPAC name of 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane (CID 143880504) is 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane.
What is the SMILES notation for 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane?
The canonical SMILES for 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane is CC.CCCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12.
What is the InChIKey of 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane?
The InChIKey is CZNVTSPAWJTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S.C2H6/c1-3-4-12-29-22-11-10-20(17-6-5-7-19(14-17)30(28)18-8-9-18)23-21-13-16(2)15-26-25(21)27-24(22)23;1-2/h5-7,10-11,13-15,18H,3-4,8-9,12H2,1-2H3,(H,26,27);1-2H3.
What are the key properties of 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane?
8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane has a molecular weight of 448.63 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane is sourced from PubChem (CID 143880504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).