1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one

C34H26F4N2O4 — CID 134854091

IUPAC1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one
SMILESCOc1ccc2c(c1)/C(=C(/F)C1(C(F)(F)F)C(=O)N(Cc3ccccc3)c3ccc(OC)cc31)C(=O)N2Cc1ccccc1
InChIInChI=1S/C34H26F4N2O4/c1-43-23-13-15-27-25(17-23)29(31(41)39(27)19-21-9-5-3-6-10-21)30(35)33(34(36,37)38)26-18-24(44-2)14-16-28(26)40(32(33)42)20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3/b30-29-
InChIKeyIFQHJAOSBJQIHL-FLWNBWAVSA-N
MW602.58 g/mol
LogP6.98
Rot. Bonds7

About 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one

1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one (PubChem CID 134854091) has the molecular formula C34H26F4N2O4 and a molecular weight of 602.58 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one
PubChem CID134854091
Molecular FormulaC34H26F4N2O4
Molecular Weight602.58 g/mol
Exact Mass602.18
IUPAC Name1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one
SMILESCOc1ccc2c(c1)/C(=C(/F)C1(C(F)(F)F)C(=O)N(Cc3ccccc3)c3ccc(OC)cc31)C(=O)N2Cc1ccccc1
InChIInChI=1S/C34H26F4N2O4/c1-43-23-13-15-27-25(17-23)29(31(41)39(27)19-21-9-5-3-6-10-21)30(35)33(34(36,37)38)26-18-24(44-2)14-16-28(26)40(32(33)42)20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3/b30-29-
InChIKeyIFQHJAOSBJQIHL-FLWNBWAVSA-N
XLogP6.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one (CID 134854091) is 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one is COc1ccc2c(c1)/C(=C(/F)C1(C(F)(F)F)C(=O)N(Cc3ccccc3)c3ccc(OC)cc31)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is IFQHJAOSBJQIHL-FLWNBWAVSA-N. The full InChI is InChI=1S/C34H26F4N2O4/c1-43-23-13-15-27-25(17-23)29(31(41)39(27)19-21-9-5-3-6-10-21)30(35)33(34(36,37)38)26-18-24(44-2)14-16-28(26)40(32(33)42)20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3/b30-29-.
What are the key properties of 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one?
1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 602.58 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134854091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).