3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one

C24H22N2O4S — CID 91637604

IUPAC3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1
InChIInChI=1S/C24H22N2O4S/c1-14-10-21(27)23(29)24(30-14)18(15-7-9-31-13-15)11-22(28)26-8-6-17-16-4-2-3-5-19(16)25-20(17)12-26/h2-5,7,9-10,13,18,25,29H,6,8,11-12H2,1H3
InChIKeyHRMZAQQBCGCPQS-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.30
Rot. Bonds4

About 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one

3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one (PubChem CID 91637604) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one
PubChem CID91637604
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1
InChIInChI=1S/C24H22N2O4S/c1-14-10-21(27)23(29)24(30-14)18(15-7-9-31-13-15)11-22(28)26-8-6-17-16-4-2-3-5-19(16)25-20(17)12-26/h2-5,7,9-10,13,18,25,29H,6,8,11-12H2,1H3
InChIKeyHRMZAQQBCGCPQS-UHFFFAOYSA-N
XLogP4.30
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one (CID 91637604) is 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one is Cc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one?
The InChIKey is HRMZAQQBCGCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-10-21(27)23(29)24(30-14)18(15-7-9-31-13-15)11-22(28)26-8-6-17-16-4-2-3-5-19(16)25-20(17)12-26/h2-5,7,9-10,13,18,25,29H,6,8,11-12H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one?
3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one has a molecular weight of 434.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one is sourced from PubChem (CID 91637604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).