tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate

C29H34ClN5O6S — CID 139991557

IUPACtert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate
SMILESCC(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4cc5cc(Cl)ccc5n4C(=O)OC(C)(C)C)CC3)cccc2n1
InChIInChI=1S/C29H34ClN5O6S/c1-19(36)22-18-34-24(31-22)6-5-7-25(34)32-11-13-33(14-12-32)26(37)10-15-42(39,40)27-17-20-16-21(30)8-9-23(20)35(27)28(38)41-29(2,3)4/h5-9,16-19,36H,10-15H2,1-4H3
InChIKeyYVHSJDZRUNGATL-UHFFFAOYSA-N
MW616.14 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate

tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate (PubChem CID 139991557) has the molecular formula C29H34ClN5O6S and a molecular weight of 616.14 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate
PubChem CID139991557
Molecular FormulaC29H34ClN5O6S
Molecular Weight616.14 g/mol
Exact Mass615.19
IUPAC Nametert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate
SMILESCC(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4cc5cc(Cl)ccc5n4C(=O)OC(C)(C)C)CC3)cccc2n1
InChIInChI=1S/C29H34ClN5O6S/c1-19(36)22-18-34-24(31-22)6-5-7-25(34)32-11-13-33(14-12-32)26(37)10-15-42(39,40)27-17-20-16-21(30)8-9-23(20)35(27)28(38)41-29(2,3)4/h5-9,16-19,36H,10-15H2,1-4H3
InChIKeyYVHSJDZRUNGATL-UHFFFAOYSA-N
XLogP4.29
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
CID 139991612
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(methylsulfinylmethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
CID 139991550
N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide
CID 139991575
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate (CID 139991557) is tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate is CC(O)c1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4cc5cc(Cl)ccc5n4C(=O)OC(C)(C)C)CC3)cccc2n1.
What is the InChIKey of tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate?
The InChIKey is YVHSJDZRUNGATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O6S/c1-19(36)22-18-34-24(31-22)6-5-7-25(34)32-11-13-33(14-12-32)26(37)10-15-42(39,40)27-17-20-16-21(30)8-9-23(20)35(27)28(38)41-29(2,3)4/h5-9,16-19,36H,10-15H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate?
tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate has a molecular weight of 616.14 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-[3-[4-[2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]-3-oxopropyl]sulfonylindole-1-carboxylate is sourced from PubChem (CID 139991557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).