ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate

C32H38N4O8S2 — CID 23553526

IUPACethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1-c1ccc(S(=O)(=O)N2CCC(CNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C32H38N4O8S2/c1-3-44-32(39)29-19-23-6-4-5-7-28(23)36(29)25-9-11-26(12-10-25)46(42,43)35-16-14-22(15-17-35)20-33-21-31(38)24-8-13-30(37)27(18-24)34-45(2,40)41/h4-13,18-19,22,31,33-34,37-38H,3,14-17,20-21H2,1-2H3
InChIKeyNMIZKTFEPFWZQP-UHFFFAOYSA-N
MW670.81 g/mol
LogP3.61
Rot. Bonds12

About ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate

ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate (PubChem CID 23553526) has the molecular formula C32H38N4O8S2 and a molecular weight of 670.81 g/mol. Its IUPAC name is ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate
PubChem CID23553526
Molecular FormulaC32H38N4O8S2
Molecular Weight670.81 g/mol
Exact Mass670.21
IUPAC Nameethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1-c1ccc(S(=O)(=O)N2CCC(CNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C32H38N4O8S2/c1-3-44-32(39)29-19-23-6-4-5-7-28(23)36(29)25-9-11-26(12-10-25)46(42,43)35-16-14-22(15-17-35)20-33-21-31(38)24-8-13-30(37)27(18-24)34-45(2,40)41/h4-13,18-19,22,31,33-34,37-38H,3,14-17,20-21H2,1-2H3
InChIKeyNMIZKTFEPFWZQP-UHFFFAOYSA-N
XLogP3.61
TPSA167.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate (CID 23553526) is ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1-c1ccc(S(=O)(=O)N2CCC(CNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate?
The InChIKey is NMIZKTFEPFWZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O8S2/c1-3-44-32(39)29-19-23-6-4-5-7-28(23)36(29)25-9-11-26(12-10-25)46(42,43)35-16-14-22(15-17-35)20-33-21-31(38)24-8-13-30(37)27(18-24)34-45(2,40)41/h4-13,18-19,22,31,33-34,37-38H,3,14-17,20-21H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate?
ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-2-carboxylate is sourced from PubChem (CID 23553526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).