N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide

C22H27N3O3 — CID 143765912

IUPACN-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide
SMILESCCN(CCc1[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c(C)c1C)C(C)=O
InChIInChI=1S/C22H27N3O3/c1-6-25(15(4)26)10-9-19-13(2)14(3)21(23-19)12-18-17-11-16(28-5)7-8-20(17)24-22(18)27/h7-8,11-12,23H,6,9-10H2,1-5H3,(H,24,27)/b18-12-
InChIKeyOHSHLZWEXNQITP-PDGQHHTCSA-N
MW381.48 g/mol
LogP3.54
Rot. Bonds6

About N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide

N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide (PubChem CID 143765912) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide
PubChem CID143765912
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide
SMILESCCN(CCc1[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c(C)c1C)C(C)=O
InChIInChI=1S/C22H27N3O3/c1-6-25(15(4)26)10-9-19-13(2)14(3)21(23-19)12-18-17-11-16(28-5)7-8-20(17)24-22(18)27/h7-8,11-12,23H,6,9-10H2,1-5H3,(H,24,27)/b18-12-
InChIKeyOHSHLZWEXNQITP-PDGQHHTCSA-N
XLogP3.54
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.54
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

N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 25122434
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate
CID 126705792
4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 69054134
[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 134215468
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 134215533
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
(3Z)-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 71155184
(3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one
CID 157442475
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide?
The IUPAC name of N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide (CID 143765912) is N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide?
The canonical SMILES for N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide is CCN(CCc1[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c(C)c1C)C(C)=O.
What is the InChIKey of N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide?
The InChIKey is OHSHLZWEXNQITP-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-6-25(15(4)26)10-9-19-13(2)14(3)21(23-19)12-18-17-11-16(28-5)7-8-20(17)24-22(18)27/h7-8,11-12,23H,6,9-10H2,1-5H3,(H,24,27)/b18-12-.
What are the key properties of N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide?
N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide is sourced from PubChem (CID 143765912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).