[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate

C33H38N2O3S — CID 59676047

IUPAC[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)CCOc1ccc(Cn2c3c(c4cc(OC(=O)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1
InChIInChI=1S/C33H38N2O3S/c1-6-34(7-2)18-19-37-24-14-12-23(13-15-24)21-35-29-17-16-25(38-32(36)33(3,4)5)20-27(29)28-22-39-30-11-9-8-10-26(30)31(28)35/h8-17,20H,6-7,18-19,21-22H2,1-5H3
InChIKeyHYASDAOTJLJWKL-UHFFFAOYSA-N
MW542.75 g/mol
LogP7.63
Rot. Bonds9

About [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate

[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate (PubChem CID 59676047) has the molecular formula C33H38N2O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate
PubChem CID59676047
Molecular FormulaC33H38N2O3S
Molecular Weight542.75 g/mol
Exact Mass542.26
IUPAC Name[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)CCOc1ccc(Cn2c3c(c4cc(OC(=O)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1
InChIInChI=1S/C33H38N2O3S/c1-6-34(7-2)18-19-37-24-14-12-23(13-15-24)21-35-29-17-16-25(38-32(36)33(3,4)5)20-27(29)28-22-39-30-11-9-8-10-26(30)31(28)35/h8-17,20H,6-7,18-19,21-22H2,1-5H3
InChIKeyHYASDAOTJLJWKL-UHFFFAOYSA-N
XLogP7.63
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate?
The IUPAC name of [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate (CID 59676047) is [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate is CCN(CC)CCOc1ccc(Cn2c3c(c4cc(OC(=O)C(C)(C)C)ccc42)CSc2ccccc2-3)cc1.
What is the InChIKey of [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate?
The InChIKey is HYASDAOTJLJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3S/c1-6-34(7-2)18-19-37-24-14-12-23(13-15-24)21-35-29-17-16-25(38-32(36)33(3,4)5)20-27(29)28-22-39-30-11-9-8-10-26(30)31(28)35/h8-17,20H,6-7,18-19,21-22H2,1-5H3.
What are the key properties of [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate?
[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate has a molecular weight of 542.75 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59676047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).