ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H25N3O3 — CID 178003020

IUPACethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(N)cc32)c1C
InChIInChI=1S/C18H19N3O3.C2H6/c1-4-24-18(23)16-9(2)15(20-10(16)3)8-13-12-7-11(19)5-6-14(12)21-17(13)22;1-2/h5-8,20H,4,19H2,1-3H3,(H,21,22);1-2H3/b13-8-;
InChIKeyWIBXHMSZRNABAA-MGAWDJABSA-N
MW355.44 g/mol
LogP3.91
Rot. Bonds3

About ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 178003020) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID178003020
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(N)cc32)c1C
InChIInChI=1S/C18H19N3O3.C2H6/c1-4-24-18(23)16-9(2)15(20-10(16)3)8-13-12-7-11(19)5-6-14(12)21-17(13)22;1-2/h5-8,20H,4,19H2,1-3H3,(H,21,22);1-2H3/b13-8-;
InChIKeyWIBXHMSZRNABAA-MGAWDJABSA-N
XLogP3.91
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54038703
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384
ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 57316503
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
methyl (2S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropanoate
CID 58773270
3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123344728
5-[(Z)-[5-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 162432107

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 178003020) is ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(N)cc32)c1C.
What is the InChIKey of ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WIBXHMSZRNABAA-MGAWDJABSA-N. The full InChI is InChI=1S/C18H19N3O3.C2H6/c1-4-24-18(23)16-9(2)15(20-10(16)3)8-13-12-7-11(19)5-6-14(12)21-17(13)22;1-2/h5-8,20H,4,19H2,1-3H3,(H,21,22);1-2H3/b13-8-;.
What are the key properties of ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 178003020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).