2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane

C63H78N4O4S2Si — CID 159877679

IUPAC2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane
SMILESC.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O)ccc42)CSc2ccccc2-3)cc1.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O[Si](C)(C)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1
InChIInChI=1S/C34H44N2O2SSi.C28H30N2O2S.CH4/c1-8-35(9-2)20-21-37-26-16-14-25(15-17-26)23-36-31-19-18-27(38-40(6,7)34(3,4)5)22-29(31)30-24-39-32-13-11-10-12-28(32)33(30)36;1-3-29(4-2)15-16-32-22-12-9-20(10-13-22)18-30-26-14-11-21(31)17-24(26)25-19-33-27-8-6-5-7-23(27)28(25)30;/h10-19,22H,8-9,20-21,23-24H2,1-7H3;5-14,17,31H,3-4,15-16,18-19H2,1-2H3;1H4
InChIKeyNTCSOMLKJXGVMI-UHFFFAOYSA-N
MW1047.56 g/mol
LogP16.09
Rot. Bonds18

About 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane

2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane (PubChem CID 159877679) has the molecular formula C63H78N4O4S2Si and a molecular weight of 1047.56 g/mol. Its IUPAC name is 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane.

Molecular Properties

Compound Name2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane
PubChem CID159877679
Molecular FormulaC63H78N4O4S2Si
Molecular Weight1047.56 g/mol
Exact Mass1046.52
IUPAC Name2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane
SMILESC.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O)ccc42)CSc2ccccc2-3)cc1.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O[Si](C)(C)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1
InChIInChI=1S/C34H44N2O2SSi.C28H30N2O2S.CH4/c1-8-35(9-2)20-21-37-26-16-14-25(15-17-26)23-36-31-19-18-27(38-40(6,7)34(3,4)5)22-29(31)30-24-39-32-13-11-10-12-28(32)33(30)36;1-3-29(4-2)15-16-32-22-12-9-20(10-13-22)18-30-26-14-11-21(31)17-24(26)25-19-33-27-8-6-5-7-23(27)28(25)30;/h10-19,22H,8-9,20-21,23-24H2,1-7H3;5-14,17,31H,3-4,15-16,18-19H2,1-2H3;1H4
InChIKeyNTCSOMLKJXGVMI-UHFFFAOYSA-N
XLogP16.09
TPSA64.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.56
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane with MolForge

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Related Compounds

[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate
CID 59676047
9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 59676060
4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
CID 20747243
5-methoxy-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5,6-dihydrobenzo[a]carbazol-8-ol
CID 18784024
tert-butyl-[2-[4-[[3-fluoro-2-(2-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethoxy]-dimethylsilane
CID 150361755
8-methoxy-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5H-isothiochromeno[4,3-b]indole
CID 59448249
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-amine
CID 138678165
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
3-benzyl-2-benzylsulfanyl-6-[2-(diethylamino)ethoxy]quinazolin-4-one
CID 162670237
(1-benzyl-2,5-dimethylindol-3-yl)oxy-tert-butyl-dimethylsilane
CID 135009014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane?
The IUPAC name of 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane (CID 159877679) is 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane.
What is the SMILES notation for 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane?
The canonical SMILES for 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane is C.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O)ccc42)CSc2ccccc2-3)cc1.CCN(CC)CCOc1ccc(Cn2c3c(c4cc(O[Si](C)(C)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1.
What is the InChIKey of 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane?
The InChIKey is NTCSOMLKJXGVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2SSi.C28H30N2O2S.CH4/c1-8-35(9-2)20-21-37-26-16-14-25(15-17-26)23-36-31-19-18-27(38-40(6,7)34(3,4)5)22-29(31)30-24-39-32-13-11-10-12-28(32)33(30)36;1-3-29(4-2)15-16-32-22-12-9-20(10-13-22)18-30-26-14-11-21(31)17-24(26)25-19-33-27-8-6-5-7-23(27)28(25)30;/h10-19,22H,8-9,20-21,23-24H2,1-7H3;5-14,17,31H,3-4,15-16,18-19H2,1-2H3;1H4.
What are the key properties of 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane?
2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane has a molecular weight of 1047.56 g/mol, XLogP of 16.09, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[tert-butyl(dimethyl)silyl]oxy-6H-thiochromeno[4,3-b]indol-11-yl]methyl]phenoxy]-N,N-diethylethanamine;11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-ol;methane is sourced from PubChem (CID 159877679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).