tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate

C26H29ClN4O5S — CID 22710672

IUPACtert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)cc2C1
InChIInChI=1S/C26H29ClN4O5S/c1-26(2,3)36-25(33)30-15-18-5-4-17(12-20(18)16-30)24(32)29-8-10-31(11-9-29)37(34,35)23-14-19-13-21(27)6-7-22(19)28-23/h4-7,12-14,28H,8-11,15-16H2,1-3H3
InChIKeyXTULNULBCLCFMF-UHFFFAOYSA-N
MW545.06 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 22710672) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID22710672
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC Nametert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)cc2C1
InChIInChI=1S/C26H29ClN4O5S/c1-26(2,3)36-25(33)30-15-18-5-4-17(12-20(18)16-30)24(32)29-8-10-31(11-9-29)37(34,35)23-14-19-13-21(27)6-7-22(19)28-23/h4-7,12-14,28H,8-11,15-16H2,1-3H3
InChIKeyXTULNULBCLCFMF-UHFFFAOYSA-N
XLogP4.22
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate (CID 22710672) is tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)cc2C1.
What is the InChIKey of tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is XTULNULBCLCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-26(2,3)36-25(33)30-15-18-5-4-17(12-20(18)16-30)24(32)29-8-10-31(11-9-29)37(34,35)23-14-19-13-21(27)6-7-22(19)28-23/h4-7,12-14,28H,8-11,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 545.06 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 22710672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).