tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate

C38H35Cl3N4O7S — CID 154632052

IUPACtert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate
SMILESCn1cc(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)c[nH]c2C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c21
InChIInChI=1S/C38H35Cl3N4O7S/c1-38(2,3)52-32(46)13-12-23-8-7-9-25-27(21-43(4)36(23)25)37(47)34-26(33-28(40)18-24(39)19-29(33)41)20-42-35(34)22-14-16-44(17-15-22)53(50,51)31-11-6-5-10-30(31)45(48)49/h5-13,18-22,42H,14-17H2,1-4H3/b13-12+
InChIKeyYETANCYFCXLQTA-OUKQBFOZSA-N
MW798.15 g/mol
LogP9.20
Rot. Bonds9

About tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate

tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate (PubChem CID 154632052) has the molecular formula C38H35Cl3N4O7S and a molecular weight of 798.15 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate
PubChem CID154632052
Molecular FormulaC38H35Cl3N4O7S
Molecular Weight798.15 g/mol
Exact Mass796.13
IUPAC Nametert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate
SMILESCn1cc(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)c[nH]c2C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c21
InChIInChI=1S/C38H35Cl3N4O7S/c1-38(2,3)52-32(46)13-12-23-8-7-9-25-27(21-43(4)36(23)25)37(47)34-26(33-28(40)18-24(39)19-29(33)41)20-42-35(34)22-14-16-44(17-15-22)53(50,51)31-11-6-5-10-30(31)45(48)49/h5-13,18-22,42H,14-17H2,1-4H3/b13-12+
InChIKeyYETANCYFCXLQTA-OUKQBFOZSA-N
XLogP9.20
TPSA144.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.15
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate (CID 154632052) is tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate is Cn1cc(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)c[nH]c2C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate?
The InChIKey is YETANCYFCXLQTA-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H35Cl3N4O7S/c1-38(2,3)52-32(46)13-12-23-8-7-9-25-27(21-43(4)36(23)25)37(47)34-26(33-28(40)18-24(39)19-29(33)41)20-42-35(34)22-14-16-44(17-15-22)53(50,51)31-11-6-5-10-30(31)45(48)49/h5-13,18-22,42H,14-17H2,1-4H3/b13-12+.
What are the key properties of tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate?
tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate has a molecular weight of 798.15 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-methyl-3-[2-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-7-yl]prop-2-enoate is sourced from PubChem (CID 154632052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).