tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate

C24H22FNO2S — CID 18993278

IUPACtert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate
SMILESCc1csc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C24H22FNO2S/c1-15-11-22(29-14-15)20-13-26(23(27)28-24(2,3)4)21-12-17(7-10-19(20)21)16-5-8-18(25)9-6-16/h5-14H,1-4H3
InChIKeyUZHDZFIUPRDRJR-UHFFFAOYSA-N
MW407.51 g/mol
LogP7.27
Rot. Bonds2

About tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate

tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate (PubChem CID 18993278) has the molecular formula C24H22FNO2S and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate
PubChem CID18993278
Molecular FormulaC24H22FNO2S
Molecular Weight407.51 g/mol
Exact Mass407.14
IUPAC Nametert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate
SMILESCc1csc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C24H22FNO2S/c1-15-11-22(29-14-15)20-13-26(23(27)28-24(2,3)4)21-12-17(7-10-19(20)21)16-5-8-18(25)9-6-16/h5-14H,1-4H3
InChIKeyUZHDZFIUPRDRJR-UHFFFAOYSA-N
XLogP7.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5222684
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CID 162649530
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CID 66739076
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CID 9816890
CID 9816890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate (CID 18993278) is tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate is Cc1csc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)c1.
What is the InChIKey of tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate?
The InChIKey is UZHDZFIUPRDRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2S/c1-15-11-22(29-14-15)20-13-26(23(27)28-24(2,3)4)21-12-17(7-10-19(20)21)16-5-8-18(25)9-6-16/h5-14H,1-4H3.
What are the key properties of tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate?
tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)indole-1-carboxylate is sourced from PubChem (CID 18993278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).