tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C34H37ClN4O7S — CID 161139063

IUPACtert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(O)Cc1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37ClN4O7S/c1-21(40)16-24-20-28-26(10-11-36-31(28)39(24)47(43,44)25-8-6-5-7-9-25)27-19-23(35)17-22-18-29(45-30(22)27)32(41)37-12-14-38(15-13-37)33(42)46-34(2,3)4/h5-11,17,19-21,29,40H,12-16,18H2,1-4H3
InChIKeyUHMGWEIQUYACCV-UHFFFAOYSA-N
MW681.21 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 161139063) has the molecular formula C34H37ClN4O7S and a molecular weight of 681.21 g/mol. Its IUPAC name is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
PubChem CID161139063
Molecular FormulaC34H37ClN4O7S
Molecular Weight681.21 g/mol
Exact Mass680.21
IUPAC Nametert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(O)Cc1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37ClN4O7S/c1-21(40)16-24-20-28-26(10-11-36-31(28)39(24)47(43,44)25-8-6-5-7-9-25)27-19-23(35)17-22-18-29(45-30(22)27)32(41)37-12-14-38(15-13-37)33(42)46-34(2,3)4/h5-11,17,19-21,29,40H,12-16,18H2,1-4H3
InChIKeyUHMGWEIQUYACCV-UHFFFAOYSA-N
XLogP4.90
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.21
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 161139063) is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(O)Cc1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is UHMGWEIQUYACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O7S/c1-21(40)16-24-20-28-26(10-11-36-31(28)39(24)47(43,44)25-8-6-5-7-9-25)27-19-23(35)17-22-18-29(45-30(22)27)32(41)37-12-14-38(15-13-37)33(42)46-34(2,3)4/h5-11,17,19-21,29,40H,12-16,18H2,1-4H3.
What are the key properties of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 681.21 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 161139063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).