2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate

C19H22N4O4 — CID 139942545

IUPAC2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate
SMILESCCOC1=NNC(=O)/C1=C\c1cc2ccccc2n1C(=O)OCCN(C)C
InChIInChI=1S/C19H22N4O4/c1-4-26-18-15(17(24)20-21-18)12-14-11-13-7-5-6-8-16(13)23(14)19(25)27-10-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)/b15-12+
InChIKeyHAAKHLDWMWCMJZ-NTCAYCPXSA-N
MW370.41 g/mol
LogP2.05
Rot. Bonds5

About 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate

2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate (PubChem CID 139942545) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate
PubChem CID139942545
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate
SMILESCCOC1=NNC(=O)/C1=C\c1cc2ccccc2n1C(=O)OCCN(C)C
InChIInChI=1S/C19H22N4O4/c1-4-26-18-15(17(24)20-21-18)12-14-11-13-7-5-6-8-16(13)23(14)19(25)27-10-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)/b15-12+
InChIKeyHAAKHLDWMWCMJZ-NTCAYCPXSA-N
XLogP2.05
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-2-(4-methylphenyl)ethenyl]indole-1-carboxylate
CID 71533944
2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724087
(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6182103
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
CID 88983522
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
3-(diethylamino)propyl carbazole-9-carboxylate;hydrochloride
CID 138400906
1-(dimethylamino)indole-2-carboxamide
CID 154319085
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
propyl indazole-1-carboxylate
CID 71095858

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate (CID 139942545) is 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate is CCOC1=NNC(=O)/C1=C\c1cc2ccccc2n1C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate?
The InChIKey is HAAKHLDWMWCMJZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-26-18-15(17(24)20-21-18)12-14-11-13-7-5-6-8-16(13)23(14)19(25)27-10-9-22(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)/b15-12+.
What are the key properties of 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate?
2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate is sourced from PubChem (CID 139942545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).