methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

C25H27N3O6 — CID 130476353

IUPACmethyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\c1cn(CC(=O)OC(C)(C)C)c2ccncc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O6/c1-25(2,3)34-22(29)15-28-14-18(19-13-26-11-10-21(19)28)12-20(23(30)32-4)27-24(31)33-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,27,31)/b20-12+
InChIKeyQUGRNPIOMYAUGI-UDWIEESQSA-N
MW465.51 g/mol
LogP3.82
Rot. Bonds7

About methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 130476353) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID130476353
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namemethyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\c1cn(CC(=O)OC(C)(C)C)c2ccncc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O6/c1-25(2,3)34-22(29)15-28-14-18(19-13-26-11-10-21(19)28)12-20(23(30)32-4)27-24(31)33-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,27,31)/b20-12+
InChIKeyQUGRNPIOMYAUGI-UDWIEESQSA-N
XLogP3.82
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 130476357
tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
CID 169472974
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
CID 163579292
methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 15528225
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 130476353) is methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C\c1cn(CC(=O)OC(C)(C)C)c2ccncc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is QUGRNPIOMYAUGI-UDWIEESQSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-25(2,3)34-22(29)15-28-14-18(19-13-26-11-10-21(19)28)12-20(23(30)32-4)27-24(31)33-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,27,31)/b20-12+.
What are the key properties of methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 465.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 130476353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).