N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C22H27FN4O2 — CID 11711028

IUPACN-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCCCC(CN)NC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C22H27FN4O2/c1-4-5-6-15(11-24)26-22(29)20-12(2)19(25-13(20)3)10-17-16-9-14(23)7-8-18(16)27-21(17)28/h7-10,15,25H,4-6,11,24H2,1-3H3,(H,26,29)(H,27,28)/b17-10+
InChIKeyZJDHGDBRUYAELU-LICLKQGHSA-N
MW398.48 g/mol
LogP3.51
Rot. Bonds7

About N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 11711028) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID11711028
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCCCC(CN)NC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C22H27FN4O2/c1-4-5-6-15(11-24)26-22(29)20-12(2)19(25-13(20)3)10-17-16-9-14(23)7-8-18(16)27-21(17)28/h7-10,15,25H,4-6,11,24H2,1-3H3,(H,26,29)(H,27,28)/b17-10+
InChIKeyZJDHGDBRUYAELU-LICLKQGHSA-N
XLogP3.51
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide
CID 118890921
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
(3R,5S)-5-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid
CID 91234831
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
N-[(2R,3R)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90932311
(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 11992287
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
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67281070
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
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
N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 11711028) is N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCCCC(CN)NC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is ZJDHGDBRUYAELU-LICLKQGHSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-4-5-6-15(11-24)26-22(29)20-12(2)19(25-13(20)3)10-17-16-9-14(23)7-8-18(16)27-21(17)28/h7-10,15,25H,4-6,11,24H2,1-3H3,(H,26,29)(H,27,28)/b17-10+.
What are the key properties of N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11711028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).