(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one

C27H22N2O4S — CID 155545497

IUPAC(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
SMILESCOc1cc(-c2nc(/C=C/C(=O)c3cccs3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C27H22N2O4S/c1-31-22-13-16(14-23(32-2)27(22)33-3)25-26-19(18-7-4-5-8-20(18)29-26)15-17(28-25)10-11-21(30)24-9-6-12-34-24/h4-15,29H,1-3H3/b11-10+
InChIKeyHVHDIEJVMLWVSP-ZHACJKMWSA-N
MW470.55 g/mol
LogP6.37
Rot. Bonds7

About (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one

(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one (PubChem CID 155545497) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
PubChem CID155545497
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
SMILESCOc1cc(-c2nc(/C=C/C(=O)c3cccs3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C27H22N2O4S/c1-31-22-13-16(14-23(32-2)27(22)33-3)25-26-19(18-7-4-5-8-20(18)29-26)15-17(28-25)10-11-21(30)24-9-6-12-34-24/h4-15,29H,1-3H3/b11-10+
InChIKeyHVHDIEJVMLWVSP-ZHACJKMWSA-N
XLogP6.37
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one (CID 155545497) is (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one is COc1cc(-c2nc(/C=C/C(=O)c3cccs3)cc3c2[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?
The InChIKey is HVHDIEJVMLWVSP-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-31-22-13-16(14-23(32-2)27(22)33-3)25-26-19(18-7-4-5-8-20(18)29-26)15-17(28-25)10-11-21(30)24-9-6-12-34-24/h4-15,29H,1-3H3/b11-10+.
What are the key properties of (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?
(E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one has a molecular weight of 470.55 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-thiophen-2-yl-3-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).