(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one

C26H29F2N3O — CID 143515170

IUPAC(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one
SMILESC/C=C(\CCC)NC(/C=C1\C(=O)Nc2cc(NCc3ccc(F)cc3)c(F)cc21)=C(C)C
InChIInChI=1S/C26H29F2N3O/c1-5-7-19(6-2)30-23(16(3)4)13-21-20-12-22(28)25(14-24(20)31-26(21)32)29-15-17-8-10-18(27)11-9-17/h6,8-14,29-30H,5,7,15H2,1-4H3,(H,31,32)/b19-6+,21-13-
InChIKeyMKNKRGAMCXXSFR-ORYGAIFOSA-N
MW437.53 g/mol
LogP6.50
Rot. Bonds8

About (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one

(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one (PubChem CID 143515170) has the molecular formula C26H29F2N3O and a molecular weight of 437.53 g/mol. Its IUPAC name is (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one
PubChem CID143515170
Molecular FormulaC26H29F2N3O
Molecular Weight437.53 g/mol
Exact Mass437.23
IUPAC Name(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one
SMILESC/C=C(\CCC)NC(/C=C1\C(=O)Nc2cc(NCc3ccc(F)cc3)c(F)cc21)=C(C)C
InChIInChI=1S/C26H29F2N3O/c1-5-7-19(6-2)30-23(16(3)4)13-21-20-12-22(28)25(14-24(20)31-26(21)32)29-15-17-8-10-18(27)11-9-17/h6,8-14,29-30H,5,7,15H2,1-4H3,(H,31,32)/b19-6+,21-13-
InChIKeyMKNKRGAMCXXSFR-ORYGAIFOSA-N
XLogP6.50
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one with MolForge

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Related Compounds

2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 140621005
5-[(4-fluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592071
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
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6-fluoro-7-[(4-methylphenyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43723900
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-(2-ethylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 109021070
N-[[3-[(2-ethoxyphenyl)methylidene]-2-oxo-1H-indol-6-yl]methyl]acetamide
CID 73064996
[4-[(2,5-difluoroanilino)methyl]phenyl]methanol
CID 110006440
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
CID 82539246
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 167224940

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one (CID 143515170) is (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one is C/C=C(\CCC)NC(/C=C1\C(=O)Nc2cc(NCc3ccc(F)cc3)c(F)cc21)=C(C)C.
What is the InChIKey of (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one?
The InChIKey is MKNKRGAMCXXSFR-ORYGAIFOSA-N. The full InChI is InChI=1S/C26H29F2N3O/c1-5-7-19(6-2)30-23(16(3)4)13-21-20-12-22(28)25(14-24(20)31-26(21)32)29-15-17-8-10-18(27)11-9-17/h6,8-14,29-30H,5,7,15H2,1-4H3,(H,31,32)/b19-6+,21-13-.
What are the key properties of (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one?
(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one has a molecular weight of 437.53 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one is sourced from PubChem (CID 143515170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).