[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate

C32H35N3O7S2 — CID 86654515

IUPAC[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cc(NC(=O)OC(C)(C)C)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H35N3O7S2/c1-22-14-16-27(17-15-22)44(39,40)42-29(18-23-10-8-9-11-23)28-20-24-19-25(34-31(36)41-32(2,3)4)21-33-30(24)35(28)43(37,38)26-12-6-5-7-13-26/h5-7,12-21,23H,8-11H2,1-4H3,(H,34,36)
InChIKeyGDBZCKRJKVJJOE-UHFFFAOYSA-N
MW637.78 g/mol
LogP6.87
Rot. Bonds8

About [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate

[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (PubChem CID 86654515) has the molecular formula C32H35N3O7S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
PubChem CID86654515
Molecular FormulaC32H35N3O7S2
Molecular Weight637.78 g/mol
Exact Mass637.19
IUPAC Name[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cc(NC(=O)OC(C)(C)C)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H35N3O7S2/c1-22-14-16-27(17-15-22)44(39,40)42-29(18-23-10-8-9-11-23)28-20-24-19-25(34-31(36)41-32(2,3)4)21-33-30(24)35(28)43(37,38)26-12-6-5-7-13-26/h5-7,12-21,23H,8-11H2,1-4H3,(H,34,36)
InChIKeyGDBZCKRJKVJJOE-UHFFFAOYSA-N
XLogP6.87
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (CID 86654515) is [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cc(NC(=O)OC(C)(C)C)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The InChIKey is GDBZCKRJKVJJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7S2/c1-22-14-16-27(17-15-22)44(39,40)42-29(18-23-10-8-9-11-23)28-20-24-19-25(34-31(36)41-32(2,3)4)21-33-30(24)35(28)43(37,38)26-12-6-5-7-13-26/h5-7,12-21,23H,8-11H2,1-4H3,(H,34,36).
What are the key properties of [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate has a molecular weight of 637.78 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86654515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).