methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate

C27H26N4O7S — CID 142413163

IUPACmethyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)C(NC(=O)OC(C)(C)C)CO4)cn1
InChIInChI=1S/C27H26N4O7S/c1-27(2,3)38-26(33)30-21-15-37-24-17(21)10-11-22-18(24)12-23(19-13-29-20(14-28-19)25(32)36-4)31(22)39(34,35)16-8-6-5-7-9-16/h5-14,21H,15H2,1-4H3,(H,30,33)
InChIKeyYXEQQMILQFZKLE-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.08
Rot. Bonds5

About methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate

methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate (PubChem CID 142413163) has the molecular formula C27H26N4O7S and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate
PubChem CID142413163
Molecular FormulaC27H26N4O7S
Molecular Weight550.59 g/mol
Exact Mass550.15
IUPAC Namemethyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)C(NC(=O)OC(C)(C)C)CO4)cn1
InChIInChI=1S/C27H26N4O7S/c1-27(2,3)38-26(33)30-21-15-37-24-17(21)10-11-22-18(24)12-23(19-13-29-20(14-28-19)25(32)36-4)31(22)39(34,35)16-8-6-5-7-9-16/h5-14,21H,15H2,1-4H3,(H,30,33)
InChIKeyYXEQQMILQFZKLE-UHFFFAOYSA-N
XLogP4.08
TPSA138.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate (CID 142413163) is methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)C(NC(=O)OC(C)(C)C)CO4)cn1.
What is the InChIKey of methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate?
The InChIKey is YXEQQMILQFZKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7S/c1-27(2,3)38-26(33)30-21-15-37-24-17(21)10-11-22-18(24)12-23(19-13-29-20(14-28-19)25(32)36-4)31(22)39(34,35)16-8-6-5-7-9-16/h5-14,21H,15H2,1-4H3,(H,30,33).
What are the key properties of methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate?
methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrofuro[2,3-e]indol-7-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 142413163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).