(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C24H25N3O6 — CID 130476357

IUPAC(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(/C=C(/NC(=O)OCc2ccccc2)C(=O)O)c2cccnc21
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-20(28)14-27-13-17(18-10-7-11-25-21(18)27)12-19(22(29)30)26-23(31)32-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3,(H,26,31)(H,29,30)/b19-12+
InChIKeyKUYHGGGQKRMMDM-XDHOZWIPSA-N
MW451.48 g/mol
LogP3.73
Rot. Bonds7

About (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 130476357) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID130476357
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(/C=C(/NC(=O)OCc2ccccc2)C(=O)O)c2cccnc21
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-20(28)14-27-13-17(18-10-7-11-25-21(18)27)12-19(22(29)30)26-23(31)32-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3,(H,26,31)(H,29,30)/b19-12+
InChIKeyKUYHGGGQKRMMDM-XDHOZWIPSA-N
XLogP3.73
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
CID 169472974
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
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
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177388301

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is CC(C)(C)OC(=O)Cn1cc(/C=C(/NC(=O)OCc2ccccc2)C(=O)O)c2cccnc21.
What is the InChIKey of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is KUYHGGGQKRMMDM-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-24(2,3)33-20(28)14-27-13-17(18-10-7-11-25-21(18)27)12-19(22(29)30)26-23(31)32-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3,(H,26,31)(H,29,30)/b19-12+.
What are the key properties of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 451.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 130476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).