tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate

C25H24ClN3O2S — CID 91432419

IUPACtert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(-c3cncnc3)cccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C25H24ClN3O2S/c1-16-24(32-19-10-8-18(26)9-11-19)23-20(17-12-27-15-28-13-17)6-5-7-21(23)29(16)14-22(30)31-25(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyTYLLSYHTPAHFRW-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate

tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate (PubChem CID 91432419) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate
PubChem CID91432419
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Nametert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(-c3cncnc3)cccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C25H24ClN3O2S/c1-16-24(32-19-10-8-18(26)9-11-19)23-20(17-12-27-15-28-13-17)6-5-7-21(23)29(16)14-22(30)31-25(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyTYLLSYHTPAHFRW-UHFFFAOYSA-N
XLogP6.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate (CID 91432419) is tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate is Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cncnc3)cccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate?
The InChIKey is TYLLSYHTPAHFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-16-24(32-19-10-8-18(26)9-11-19)23-20(17-12-27-15-28-13-17)6-5-7-21(23)29(16)14-22(30)31-25(2,3)4/h5-13,15H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate?
tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate has a molecular weight of 466.01 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate is sourced from PubChem (CID 91432419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).