ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen

C28H38N4O7 — CID 162438370

IUPACethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(CC(=O)NCCOCCNC(=O)OC(C)(C)C)cc21.[H][H]
InChIInChI=1S/C28H36N4O7.H2/c1-6-38-26(35)21-13-17(2)31-23(21)16-20-19-14-18(7-8-22(19)32-25(20)34)15-24(33)29-9-11-37-12-10-30-27(36)39-28(3,4)5;/h7-8,13-14,16,31H,6,9-12,15H2,1-5H3,(H,29,33)(H,30,36)(H,32,34);1H/b20-16-;
InChIKeyHBDIEGTTXSNVME-LRZQPWDCSA-N
MW542.63 g/mol
LogP3.44
Rot. Bonds11

About ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen

ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen (PubChem CID 162438370) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen
PubChem CID162438370
Molecular FormulaC28H38N4O7
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Nameethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(CC(=O)NCCOCCNC(=O)OC(C)(C)C)cc21.[H][H]
InChIInChI=1S/C28H36N4O7.H2/c1-6-38-26(35)21-13-17(2)31-23(21)16-20-19-14-18(7-8-22(19)32-25(20)34)15-24(33)29-9-11-37-12-10-30-27(36)39-28(3,4)5;/h7-8,13-14,16,31H,6,9-12,15H2,1-5H3,(H,29,33)(H,30,36)(H,32,34);1H/b20-16-;
InChIKeyHBDIEGTTXSNVME-LRZQPWDCSA-N
XLogP3.44
TPSA147.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen (CID 162438370) is ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen is CCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(CC(=O)NCCOCCNC(=O)OC(C)(C)C)cc21.[H][H].
What is the InChIKey of ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen?
The InChIKey is HBDIEGTTXSNVME-LRZQPWDCSA-N. The full InChI is InChI=1S/C28H36N4O7.H2/c1-6-38-26(35)21-13-17(2)31-23(21)16-20-19-14-18(7-8-22(19)32-25(20)34)15-24(33)29-9-11-37-12-10-30-27(36)39-28(3,4)5;/h7-8,13-14,16,31H,6,9-12,15H2,1-5H3,(H,29,33)(H,30,36)(H,32,34);1H/b20-16-;.
What are the key properties of ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen?
ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen has a molecular weight of 542.63 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 162438370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).