(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide

C30H42FN3O2 — CID 143687083

IUPAC(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide
SMILESCCCCNC(CC)CNC(=O)/C(C1=C(C)/C(=C2\C(=O)Nc3ccc(F)cc32)CCC1)=C(\C)CCC
InChIInChI=1S/C30H42FN3O2/c1-6-9-16-32-22(8-3)18-33-29(35)27(19(4)11-7-2)23-12-10-13-24(20(23)5)28-25-17-21(31)14-15-26(25)34-30(28)36/h14-15,17,22,32H,6-13,16,18H2,1-5H3,(H,33,35)(H,34,36)/b27-19+,28-24-
InChIKeyUHNABZYSWQKPHJ-NMDNHZRBSA-N
MW495.68 g/mol
LogP6.43
Rot. Bonds11

About (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide

(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide (PubChem CID 143687083) has the molecular formula C30H42FN3O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide
PubChem CID143687083
Molecular FormulaC30H42FN3O2
Molecular Weight495.68 g/mol
Exact Mass495.33
IUPAC Name(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide
SMILESCCCCNC(CC)CNC(=O)/C(C1=C(C)/C(=C2\C(=O)Nc3ccc(F)cc32)CCC1)=C(\C)CCC
InChIInChI=1S/C30H42FN3O2/c1-6-9-16-32-22(8-3)18-33-29(35)27(19(4)11-7-2)23-12-10-13-24(20(23)5)28-25-17-21(31)14-15-26(25)34-30(28)36/h14-15,17,22,32H,6-13,16,18H2,1-5H3,(H,33,35)(H,34,36)/b27-19+,28-24-
InChIKeyUHNABZYSWQKPHJ-NMDNHZRBSA-N
XLogP6.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide;hydrochloride
CID 77141485
N-[3-(dimethylamino)-2-hydroxypropyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
CID 74373175
(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide
CID 143687095
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
(6Z)-6-(5-fluoro-2-oxo-1H-indol-3-ylidene)-4,5-dihydro-2H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 170733168
ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
CID 68997444
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
CID 68995201
(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane
CID 161421882
(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one
CID 58926327
(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
CID 70852426
3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68993441
(7Z)-2-methyl-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-1,4,5,6-tetrahydroindole-3-carboxylic acid
CID 59376056

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide?
The IUPAC name of (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide (CID 143687083) is (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide.
What is the SMILES notation for (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide?
The canonical SMILES for (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide is CCCCNC(CC)CNC(=O)/C(C1=C(C)/C(=C2\C(=O)Nc3ccc(F)cc32)CCC1)=C(\C)CCC.
What is the InChIKey of (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide?
The InChIKey is UHNABZYSWQKPHJ-NMDNHZRBSA-N. The full InChI is InChI=1S/C30H42FN3O2/c1-6-9-16-32-22(8-3)18-33-29(35)27(19(4)11-7-2)23-12-10-13-24(20(23)5)28-25-17-21(31)14-15-26(25)34-30(28)36/h14-15,17,22,32H,6-13,16,18H2,1-5H3,(H,33,35)(H,34,36)/b27-19+,28-24-.
What are the key properties of (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide?
(E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide has a molecular weight of 495.68 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(butylamino)butyl]-2-[(3Z)-3-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methylcyclohexen-1-yl]-3-methylhex-2-enamide is sourced from PubChem (CID 143687083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).