4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C33H32F4N4O3 — CID 156695715

IUPAC4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)N(CCCCN3CCN(C)CC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C33H32F4N4O3/c1-39-13-15-40(16-14-39)11-3-4-12-41-28-8-7-24(34)20-25(28)26(32(41)42)17-22-5-10-30(31(19-22)43-2)44-29-9-6-23(21-38)18-27(29)33(35,36)37/h5-10,17-20H,3-4,11-16H2,1-2H3
InChIKeyJLANQCXKUAWFOT-UHFFFAOYSA-N
MW608.64 g/mol
LogP6.43
Rot. Bonds9

About 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695715) has the molecular formula C33H32F4N4O3 and a molecular weight of 608.64 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695715
Molecular FormulaC33H32F4N4O3
Molecular Weight608.64 g/mol
Exact Mass608.24
IUPAC Name4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)N(CCCCN3CCN(C)CC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C33H32F4N4O3/c1-39-13-15-40(16-14-39)11-3-4-12-41-28-8-7-24(34)20-25(28)26(32(41)42)17-22-5-10-30(31(19-22)43-2)44-29-9-6-23(21-38)18-27(29)33(35,36)37/h5-10,17-20H,3-4,11-16H2,1-2H3
InChIKeyJLANQCXKUAWFOT-UHFFFAOYSA-N
XLogP6.43
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695715) is 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2C(=O)N(CCCCN3CCN(C)CC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is JLANQCXKUAWFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N4O3/c1-39-13-15-40(16-14-39)11-3-4-12-41-28-8-7-24(34)20-25(28)26(32(41)42)17-22-5-10-30(31(19-22)43-2)44-29-9-6-23(21-38)18-27(29)33(35,36)37/h5-10,17-20H,3-4,11-16H2,1-2H3.
What are the key properties of 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 608.64 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).