ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

C29H35N5O7 — CID 162438021

IUPACethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(-c3c(OCCCN(C)C(=O)OC(C)(C)C)noc3C)nc21
InChIInChI=1S/C29H35N5O7/c1-8-38-27(36)18-14-16(2)30-22(18)15-19-24-21(32-25(19)35)11-10-20(31-24)23-17(3)41-33-26(23)39-13-9-12-34(7)28(37)40-29(4,5)6/h10-11,14-15,30H,8-9,12-13H2,1-7H3,(H,32,35)/b19-15-
InChIKeyPMPIGXDCKJIFEP-CYVLTUHYSA-N
MW565.63 g/mol
LogP4.99
Rot. Bonds9

About ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 162438021) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID162438021
Molecular FormulaC29H35N5O7
Molecular Weight565.63 g/mol
Exact Mass565.25
IUPAC Nameethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(-c3c(OCCCN(C)C(=O)OC(C)(C)C)noc3C)nc21
InChIInChI=1S/C29H35N5O7/c1-8-38-27(36)18-14-16(2)30-22(18)15-19-24-21(32-25(19)35)11-10-20(31-24)23-17(3)41-33-26(23)39-13-9-12-34(7)28(37)40-29(4,5)6/h10-11,14-15,30H,8-9,12-13H2,1-7H3,(H,32,35)/b19-15-
InChIKeyPMPIGXDCKJIFEP-CYVLTUHYSA-N
XLogP4.99
TPSA148.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate
CID 162438392
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
ethyl 5-methyl-2-[(Z)-[2-oxo-5-[(2S)-1-oxo-1-(2-propoxyethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 170090203
tert-butyl N-[3-(2-cyanoquinolin-6-yl)oxypropyl]-N-methylcarbamate
CID 58797775
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]ethyl]carbamate;ethane
CID 162438051
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 162438151

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (CID 162438021) is ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2ccc(-c3c(OCCCN(C)C(=O)OC(C)(C)C)noc3C)nc21.
What is the InChIKey of ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PMPIGXDCKJIFEP-CYVLTUHYSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-8-38-27(36)18-14-16(2)30-22(18)15-19-24-21(32-25(19)35)11-10-20(31-24)23-17(3)41-33-26(23)39-13-9-12-34(7)28(37)40-29(4,5)6/h10-11,14-15,30H,8-9,12-13H2,1-7H3,(H,32,35)/b19-15-.
What are the key properties of ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 162438021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).