methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate

C20H21N3O4 — CID 58923976

IUPACmethyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIInChI=1S/C20H21N3O4/c1-12-10-17(20(26)21-9-5-8-18(24)27-2)22-16(12)11-14-13-6-3-4-7-15(13)23-19(14)25/h3-4,6-7,10-11,22H,5,8-9H2,1-2H3,(H,21,26)(H,23,25)/b14-11-
InChIKeyGZNLODKHRYJMMO-KAMYIIQDSA-N
MW367.41 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate

methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate (PubChem CID 58923976) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate
PubChem CID58923976
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIInChI=1S/C20H21N3O4/c1-12-10-17(20(26)21-9-5-8-18(24)27-2)22-16(12)11-14-13-6-3-4-7-15(13)23-19(14)25/h3-4,6-7,10-11,22H,5,8-9H2,1-2H3,(H,21,26)(H,23,25)/b14-11-
InChIKeyGZNLODKHRYJMMO-KAMYIIQDSA-N
XLogP2.50
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-4-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 72966233
N-(2-hydroxyethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 11738453
N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574
hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
CID 91494445
2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-N-[2-(propan-2-ylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 25118907
N-[2-(diethylamino)ethyl]-4-(2-methoxyphenyl)-2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25120312
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 11314146
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
methyl 4-benzamidobutanoate
CID 13197711
N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;N',N'-diethylethane-1,2-diamine;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
CID 158742977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate (CID 58923976) is methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1.
What is the InChIKey of methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate?
The InChIKey is GZNLODKHRYJMMO-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-10-17(20(26)21-9-5-8-18(24)27-2)22-16(12)11-14-13-6-3-4-7-15(13)23-19(14)25/h3-4,6-7,10-11,22H,5,8-9H2,1-2H3,(H,21,26)(H,23,25)/b14-11-.
What are the key properties of methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate?
methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate has a molecular weight of 367.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate is sourced from PubChem (CID 58923976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).