(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal

C15H18N2O2 — CID 143272665

IUPAC(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal
SMILESCCc1ccc2c(c1)CN(/C(C(=O)C=O)=C(/C)N)C2
InChIInChI=1S/C15H18N2O2/c1-3-11-4-5-12-7-17(8-13(12)6-11)15(10(2)16)14(19)9-18/h4-6,9H,3,7-8,16H2,1-2H3/b15-10-
InChIKeyMXJKEHOBCFXYGA-GDNBJRDFSA-N
MW258.32 g/mol
LogP1.52
Rot. Bonds4

About (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal

(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal (PubChem CID 143272665) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal.

Molecular Properties

Compound Name(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal
PubChem CID143272665
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal
SMILESCCc1ccc2c(c1)CN(/C(C(=O)C=O)=C(/C)N)C2
InChIInChI=1S/C15H18N2O2/c1-3-11-4-5-12-7-17(8-13(12)6-11)15(10(2)16)14(19)9-18/h4-6,9H,3,7-8,16H2,1-2H3/b15-10-
InChIKeyMXJKEHOBCFXYGA-GDNBJRDFSA-N
XLogP1.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione
CID 143347219
(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal
CID 88577244
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
6-N-[[2-[(Z)-2-amino-4,5-dioxopent-2-en-3-yl]-1,3-dihydroisoindol-5-yl]methyl]-4-N-[5-[(E)-hydrazinylidenemethyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;hydrazine
CID 143272613
2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138536083
2-(2-methyl-1,3-dihydroisoindol-5-yl)acetamide
CID 141413886
N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
CID 166944968
(Z)-4-amino-5-(6-ethyl-2,3-dihydroindol-1-yl)pent-4-ene-2,3-dione
CID 143345002
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal?
The IUPAC name of (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal (CID 143272665) is (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal.
What is the SMILES notation for (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal?
The canonical SMILES for (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal is CCc1ccc2c(c1)CN(/C(C(=O)C=O)=C(/C)N)C2.
What is the InChIKey of (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal?
The InChIKey is MXJKEHOBCFXYGA-GDNBJRDFSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-11-4-5-12-7-17(8-13(12)6-11)15(10(2)16)14(19)9-18/h4-6,9H,3,7-8,16H2,1-2H3/b15-10-.
What are the key properties of (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal?
(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal has a molecular weight of 258.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal is sourced from PubChem (CID 143272665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).