2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

C24H27ClF2N3O3S+ — CID 163534123

IUPAC2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(-c2ccc(F)c(Cl)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)ccc21
InChIInChI=1S/C24H27ClF2N3O3S/c1-34(2)10-9-33-15-30-13-18(16-3-4-20(27)19(25)11-16)23-21(30)6-8-29(24(23)32)14-22(31)28-7-5-17(26)12-28/h3-4,6,8,11,13,17H,5,7,9-10,12,14-15H2,1-2H3/q+1
InChIKeyDVMVUAPIDLBEDW-UHFFFAOYSA-N
MW511.01 g/mol
LogP3.68
Rot. Bonds8

About 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 163534123) has the molecular formula C24H27ClF2N3O3S+ and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID163534123
Molecular FormulaC24H27ClF2N3O3S+
Molecular Weight511.01 g/mol
Exact Mass510.14
IUPAC Name2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(-c2ccc(F)c(Cl)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)ccc21
InChIInChI=1S/C24H27ClF2N3O3S/c1-34(2)10-9-33-15-30-13-18(16-3-4-20(27)19(25)11-16)23-21(30)6-8-29(24(23)32)14-22(31)28-7-5-17(26)12-28/h3-4,6,8,11,13,17H,5,7,9-10,12,14-15H2,1-2H3/q+1
InChIKeyDVMVUAPIDLBEDW-UHFFFAOYSA-N
XLogP3.68
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (CID 163534123) is 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1cc(-c2ccc(F)c(Cl)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)ccc21.
What is the InChIKey of 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is DVMVUAPIDLBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N3O3S/c1-34(2)10-9-33-15-30-13-18(16-3-4-20(27)19(25)11-16)23-21(30)6-8-29(24(23)32)14-22(31)28-7-5-17(26)12-28/h3-4,6,8,11,13,17H,5,7,9-10,12,14-15H2,1-2H3/q+1.
What are the key properties of 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?
2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 511.01 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 163534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).