5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C38H31N3O3S — CID 23298287

IUPAC5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cc2cccnc21
InChIInChI=1S/C38H31N3O3S/c1-40-32(25-28-12-11-23-39-35(28)40)26-44-33-21-19-27(20-22-33)24-34-36(42)41(37(43)45-34)38(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-23,25,34H,24,26H2,1H3
InChIKeyLUIVVDKUFUNCGY-UHFFFAOYSA-N
MW609.75 g/mol
LogP7.75
Rot. Bonds9

About 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 23298287) has the molecular formula C38H31N3O3S and a molecular weight of 609.75 g/mol. Its IUPAC name is 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID23298287
Molecular FormulaC38H31N3O3S
Molecular Weight609.75 g/mol
Exact Mass609.21
IUPAC Name5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cc2cccnc21
InChIInChI=1S/C38H31N3O3S/c1-40-32(25-28-12-11-23-39-35(28)40)26-44-33-21-19-27(20-22-33)24-34-36(42)41(37(43)45-34)38(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-23,25,34H,24,26H2,1H3
InChIKeyLUIVVDKUFUNCGY-UHFFFAOYSA-N
XLogP7.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 23298287) is 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cc2cccnc21.
What is the InChIKey of 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is LUIVVDKUFUNCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O3S/c1-40-32(25-28-12-11-23-39-35(28)40)26-44-33-21-19-27(20-22-33)24-34-36(42)41(37(43)45-34)38(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-23,25,34H,24,26H2,1H3.
What are the key properties of 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 609.75 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).