ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

C21H26N2O3 — CID 178003007

IUPACethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C)ccc32)c1C
InChIInChI=1S/C19H20N2O3.C2H6/c1-5-24-19(23)17-11(3)15(20-12(17)4)9-14-13-7-6-10(2)8-16(13)21-18(14)22;1-2/h6-9,20H,5H2,1-4H3,(H,21,22);1-2H3/b14-9-;
InChIKeyBAHAPMCPUSSXOE-WQRRWHLMSA-N
MW354.45 g/mol
LogP4.64
Rot. Bonds3

About ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 178003007) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID178003007
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C)ccc32)c1C
InChIInChI=1S/C19H20N2O3.C2H6/c1-5-24-19(23)17-11(3)15(20-12(17)4)9-14-13-7-6-10(2)8-16(13)21-18(14)22;1-2/h6-9,20H,5H2,1-4H3,(H,21,22);1-2H3/b14-9-;
InChIKeyBAHAPMCPUSSXOE-WQRRWHLMSA-N
XLogP4.64
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
N-[2-(diethylamino)ethoxy]-2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 23653671
N-[2-(diethylamino)ethyl]-5-[(Z)-(6-ethyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162667644
ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 57316503
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(2-oxo-6-propan-2-yl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 172799816
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123510983
5-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethoxy)-1H-pyrrole-3-carboxamide
CID 23653758
(2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 143339704
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 178003007) is ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C)ccc32)c1C.
What is the InChIKey of ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BAHAPMCPUSSXOE-WQRRWHLMSA-N. The full InChI is InChI=1S/C19H20N2O3.C2H6/c1-5-24-19(23)17-11(3)15(20-12(17)4)9-14-13-7-6-10(2)8-16(13)21-18(14)22;1-2/h6-9,20H,5H2,1-4H3,(H,21,22);1-2H3/b14-9-;.
What are the key properties of ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 178003007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).