N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde

C23H30FN5O3 — CID 142214958

IUPACN,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
SMILESCNCCN(C=O)CCNC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C=O
InChIInChI=1S/C16H13FN2O2.C7H17N3O/c1-8-13(7-20)9(2)18-15(8)6-12-11-5-10(17)3-4-14(11)19-16(12)21;1-8-3-5-10(7-11)6-4-9-2/h3-7,18H,1-2H3,(H,19,21);7-9H,3-6H2,1-2H3/b12-6-;
InChIKeyUZRFWLVVGNNYCA-DAMYXMBDSA-N
MW443.52 g/mol
LogP1.96
Rot. Bonds9

About N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde

N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde (PubChem CID 142214958) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound NameN,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
PubChem CID142214958
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC NameN,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
SMILESCNCCN(C=O)CCNC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C=O
InChIInChI=1S/C16H13FN2O2.C7H17N3O/c1-8-13(7-20)9(2)18-15(8)6-12-11-5-10(17)3-4-14(11)19-16(12)21;1-8-3-5-10(7-11)6-4-9-2/h3-7,18H,1-2H3,(H,19,21);7-9H,3-6H2,1-2H3/b12-6-;
InChIKeyUZRFWLVVGNNYCA-DAMYXMBDSA-N
XLogP1.96
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde;5-(methylamino)pentan-1-ol;N-methylformamide
CID 143645303
5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
CID 142189808
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
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
N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 25058967
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273
N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 161332695
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(1-hydroxyethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 59069520

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The IUPAC name of N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde (CID 142214958) is N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde is CNCCN(C=O)CCNC.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C=O.
What is the InChIKey of N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The InChIKey is UZRFWLVVGNNYCA-DAMYXMBDSA-N. The full InChI is InChI=1S/C16H13FN2O2.C7H17N3O/c1-8-13(7-20)9(2)18-15(8)6-12-11-5-10(17)3-4-14(11)19-16(12)21;1-8-3-5-10(7-11)6-4-9-2/h3-7,18H,1-2H3,(H,19,21);7-9H,3-6H2,1-2H3/b12-6-;.
What are the key properties of N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde has a molecular weight of 443.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(methylamino)ethyl]formamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 142214958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).