N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide

C24H29FN2O2 — CID 158382491

IUPACN-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C(C)CC(/C=C2\C(=O)Cc3ccc(F)cc32)=C1C
InChIInChI=1S/C24H29FN2O2/c1-5-27(6-2)10-9-26-24(29)23-15(3)11-18(16(23)4)12-21-20-14-19(25)8-7-17(20)13-22(21)28/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,26,29)/b21-12-
InChIKeyMTINCGVRYNRKKB-MTJSOVHGSA-N
MW396.51 g/mol
LogP3.83
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide

N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide (PubChem CID 158382491) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide
PubChem CID158382491
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC NameN-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C(C)CC(/C=C2\C(=O)Cc3ccc(F)cc32)=C1C
InChIInChI=1S/C24H29FN2O2/c1-5-27(6-2)10-9-26-24(29)23-15(3)11-18(16(23)4)12-21-20-14-19(25)8-7-17(20)13-22(21)28/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,26,29)/b21-12-
InChIKeyMTINCGVRYNRKKB-MTJSOVHGSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide (CID 158382491) is N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide is CCN(CC)CCNC(=O)C1=C(C)CC(/C=C2\C(=O)Cc3ccc(F)cc32)=C1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide?
The InChIKey is MTINCGVRYNRKKB-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-5-27(6-2)10-9-26-24(29)23-15(3)11-18(16(23)4)12-21-20-14-19(25)8-7-17(20)13-22(21)28/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,26,29)/b21-12-.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide?
N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[(Z)-(6-fluoro-2-oxo-3H-inden-1-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide is sourced from PubChem (CID 158382491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).