tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate

C26H31NO4S — CID 172609062

IUPACtert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
SMILESCOC(=O)CSc1ccc2c(c1)cc(-c1cccc(C(C)(C)C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-25(2,3)19-10-8-9-17(13-19)22-15-18-14-20(32-16-23(28)30-7)11-12-21(18)27(22)24(29)31-26(4,5)6/h8-15H,16H2,1-7H3
InChIKeyFXVSFRHCLQZFGU-UHFFFAOYSA-N
MW453.60 g/mol
LogP6.65
Rot. Bonds4

About tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate

tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate (PubChem CID 172609062) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
PubChem CID172609062
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
SMILESCOC(=O)CSc1ccc2c(c1)cc(-c1cccc(C(C)(C)C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-25(2,3)19-10-8-9-17(13-19)22-15-18-14-20(32-16-23(28)30-7)11-12-21(18)27(22)24(29)31-26(4,5)6/h8-15H,16H2,1-7H3
InChIKeyFXVSFRHCLQZFGU-UHFFFAOYSA-N
XLogP6.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(6-tert-butylpyrimidin-4-yl)-5-(2-ethoxy-2-oxoethyl)sulfanylindole-1-carboxylate
CID 172609377
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate
CID 172609361
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
CID 25101372
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
CID 177047458
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
CID 58506065
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate (CID 172609062) is tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate is COC(=O)CSc1ccc2c(c1)cc(-c1cccc(C(C)(C)C)c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
The InChIKey is FXVSFRHCLQZFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-25(2,3)19-10-8-9-17(13-19)22-15-18-14-20(32-16-23(28)30-7)11-12-21(18)27(22)24(29)31-26(4,5)6/h8-15H,16H2,1-7H3.
What are the key properties of tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate?
tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate has a molecular weight of 453.60 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate is sourced from PubChem (CID 172609062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).