ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate

C18H17N3O5 — CID 15984069

IUPACethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C18H17N3O5/c1-4-26-18(23)16-9(2)12(10(3)19-16)8-14-13-7-11(21(24)25)5-6-15(13)20-17(14)22/h5-8,19H,4H2,1-3H3,(H,20,22)/b14-8+
InChIKeyMWVNIUHEUKIHJF-RIYZIHGNSA-N
MW355.35 g/mol
LogP3.21
Rot. Bonds4

About ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 15984069) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
PubChem CID15984069
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Nameethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C18H17N3O5/c1-4-26-18(23)16-9(2)12(10(3)19-16)8-14-13-7-11(21(24)25)5-6-15(13)20-17(14)22/h5-8,19H,4H2,1-3H3,(H,20,22)/b14-8+
InChIKeyMWVNIUHEUKIHJF-RIYZIHGNSA-N
XLogP3.21
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide
CID 54759977
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 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 57316503
N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509283
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 11979462
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (CID 15984069) is ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MWVNIUHEUKIHJF-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-4-26-18(23)16-9(2)12(10(3)19-16)8-14-13-7-11(21(24)25)5-6-15(13)20-17(14)22/h5-8,19H,4H2,1-3H3,(H,20,22)/b14-8+.
What are the key properties of ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15984069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).