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

C33H35ClN4O7S — CID 158398481

IUPACtert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35ClN4O7S/c1-20(39)27-19-26-24(10-11-35-30(26)38(27)46(42,43)23-8-6-5-7-9-23)25-18-22(34)16-21-17-28(44-29(21)25)31(40)36-12-14-37(15-13-36)32(41)45-33(2,3)4/h5-11,16,18-20,28,39H,12-15,17H2,1-4H3
InChIKeyJCGZHKCDRMNNLM-UHFFFAOYSA-N
MW667.18 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 158398481) has the molecular formula C33H35ClN4O7S and a molecular weight of 667.18 g/mol. Its IUPAC name is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
PubChem CID158398481
Molecular FormulaC33H35ClN4O7S
Molecular Weight667.18 g/mol
Exact Mass666.19
IUPAC Nametert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35ClN4O7S/c1-20(39)27-19-26-24(10-11-35-30(26)38(27)46(42,43)23-8-6-5-7-9-23)25-18-22(34)16-21-17-28(44-29(21)25)31(40)36-12-14-37(15-13-36)32(41)45-33(2,3)4/h5-11,16,18-20,28,39H,12-15,17H2,1-4H3
InChIKeyJCGZHKCDRMNNLM-UHFFFAOYSA-N
XLogP5.03
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 158398481) is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(O)c1cc2c(-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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is JCGZHKCDRMNNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O7S/c1-20(39)27-19-26-24(10-11-35-30(26)38(27)46(42,43)23-8-6-5-7-9-23)25-18-22(34)16-21-17-28(44-29(21)25)31(40)36-12-14-37(15-13-36)32(41)45-33(2,3)4/h5-11,16,18-20,28,39H,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 667.18 g/mol, XLogP of 5.03, 5 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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 158398481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).