5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C37H35N5O8 — CID 71519696

IUPAC5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.O=C(O)CCCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H17N3O5.C15H18N2O3/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;18-14(6-3-7-15(19)20)16-9-8-11-10-17-13-5-2-1-4-12(11)13/h3-11,13-14H,1-2H3;1-2,4-5,10,17H,3,6-9H2,(H,16,18)(H,19,20)/b17-13+;
InChIKeyLIBOALIYAHCDTD-IWSIBTJSSA-N
MW677.71 g/mol
LogP6.17
Rot. Bonds14

About 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 71519696) has the molecular formula C37H35N5O8 and a molecular weight of 677.71 g/mol. Its IUPAC name is 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Name5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
PubChem CID71519696
Molecular FormulaC37H35N5O8
Molecular Weight677.71 g/mol
Exact Mass677.25
IUPAC Name5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.O=C(O)CCCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H17N3O5.C15H18N2O3/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;18-14(6-3-7-15(19)20)16-9-8-11-10-17-13-5-2-1-4-12(11)13/h3-11,13-14H,1-2H3;1-2,4-5,10,17H,3,6-9H2,(H,16,18)(H,19,20)/b17-13+;
InChIKeyLIBOALIYAHCDTD-IWSIBTJSSA-N
XLogP6.17
TPSA185.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.71
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 166681090
2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 59970168
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 4796568
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18107803
3-(2-cyanophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-ynamide
CID 68945617
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
5-[[4-ethoxy-3-(1H-indol-3-ylmethyl)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123885715
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
N-[3-(2-fluorophenoxy)propyl]-4-(1H-indol-3-yl)butanamide
CID 16574428
3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 53483223

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 71519696) is 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.O=C(O)CCCC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The InChIKey is LIBOALIYAHCDTD-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H17N3O5.C15H18N2O3/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;18-14(6-3-7-15(19)20)16-9-8-11-10-17-13-5-2-1-4-12(11)13/h3-11,13-14H,1-2H3;1-2,4-5,10,17H,3,6-9H2,(H,16,18)(H,19,20)/b17-13+;.
What are the key properties of 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 677.71 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71519696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).