2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid

C22H31N3O6S — CID 69415540

IUPAC2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(C)(C)C)n3C(=O)O)CC1
InChIInChI=1S/C22H31N3O6S/c1-21(2,3)18-14-15-13-16(7-8-17(15)25(18)19(26)27)32(29,30)24-11-9-23(10-12-24)20(28)31-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,26,27)
InChIKeyKFJNOMTXLGCIHM-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.71
Rot. Bonds2

About 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid

2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid (PubChem CID 69415540) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid
PubChem CID69415540
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(C)(C)C)n3C(=O)O)CC1
InChIInChI=1S/C22H31N3O6S/c1-21(2,3)18-14-15-13-16(7-8-17(15)25(18)19(26)27)32(29,30)24-11-9-23(10-12-24)20(28)31-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,26,27)
InChIKeyKFJNOMTXLGCIHM-UHFFFAOYSA-N
XLogP3.71
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 18761390
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid (CID 69415540) is 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(C)(C)C)n3C(=O)O)CC1.
What is the InChIKey of 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid?
The InChIKey is KFJNOMTXLGCIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-21(2,3)18-14-15-13-16(7-8-17(15)25(18)19(26)27)32(29,30)24-11-9-23(10-12-24)20(28)31-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,26,27).
What are the key properties of 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid?
2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid is sourced from PubChem (CID 69415540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).