tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

C29H34N4O4S — CID 101490578

IUPACtert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(C3CCCC3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C29H34N4O4S/c1-20-13-15-23(16-14-20)38(35,36)27(17-21-18-33(31-30-21)22-9-5-6-10-22)25-19-32(28(34)37-29(2,3)4)26-12-8-7-11-24(25)26/h7-8,11-16,18-19,22,27H,5-6,9-10,17H2,1-4H3
InChIKeyZEHZZBJIJPTOKD-UHFFFAOYSA-N
MW534.68 g/mol
LogP6.20
Rot. Bonds6

About tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (PubChem CID 101490578) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
PubChem CID101490578
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(C3CCCC3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C29H34N4O4S/c1-20-13-15-23(16-14-20)38(35,36)27(17-21-18-33(31-30-21)22-9-5-6-10-22)25-19-32(28(34)37-29(2,3)4)26-12-8-7-11-24(25)26/h7-8,11-16,18-19,22,27H,5-6,9-10,17H2,1-4H3
InChIKeyZEHZZBJIJPTOKD-UHFFFAOYSA-N
XLogP6.20
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (CID 101490578) is tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)C(Cc2cn(C3CCCC3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The InChIKey is ZEHZZBJIJPTOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-20-13-15-23(16-14-20)38(35,36)27(17-21-18-33(31-30-21)22-9-5-6-10-22)25-19-32(28(34)37-29(2,3)4)26-12-8-7-11-24(25)26/h7-8,11-16,18-19,22,27H,5-6,9-10,17H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-cyclopentyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is sourced from PubChem (CID 101490578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).