ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate

C20H17N3O2 — CID 11522790

IUPACethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc2[nH]ccc2c1)c1cccc(C#N)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)12-19(15-5-3-4-14(10-15)13-21)23-17-6-7-18-16(11-17)8-9-22-18/h3-12,22-23H,2H2,1H3/b19-12+
InChIKeyAFDAWDXMSBGTDB-XDHOZWIPSA-N
MW331.38 g/mol
LogP4.06
Rot. Bonds5

About ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate

ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate (PubChem CID 11522790) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate
PubChem CID11522790
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Nameethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc2[nH]ccc2c1)c1cccc(C#N)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)12-19(15-5-3-4-14(10-15)13-21)23-17-6-7-18-16(11-17)8-9-22-18/h3-12,22-23H,2H2,1H3/b19-12+
InChIKeyAFDAWDXMSBGTDB-XDHOZWIPSA-N
XLogP4.06
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
N-(1H-indol-5-yl)-3-methoxybenzamide
CID 110730731
(2S)-2-amino-N-(1H-indol-5-yl)butanamide;hydrochloride
CID 119278221
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
3-cyano-N-(1H-indol-5-yl)benzenesulfonamide
CID 5239673
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
CID 124625330
N-(1H-indol-5-yl)-3-oxo-3-phenylpropanamide
CID 110473206
2-amino-N-(1H-indol-5-yl)-3-methoxypropanamide;hydrochloride
CID 120984992
butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate
CID 69202260
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
ethyl (E)-3-[[1-(cyclopropylmethyl)indol-5-yl]amino]-3-phenylprop-2-enoate
CID 23636399

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate (CID 11522790) is ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate is CCOC(=O)/C=C(/Nc1ccc2[nH]ccc2c1)c1cccc(C#N)c1.
What is the InChIKey of ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate?
The InChIKey is AFDAWDXMSBGTDB-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-25-20(24)12-19(15-5-3-4-14(10-15)13-21)23-17-6-7-18-16(11-17)8-9-22-18/h3-12,22-23H,2H2,1H3/b19-12+.
What are the key properties of ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate?
ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate has a molecular weight of 331.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate is sourced from PubChem (CID 11522790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).