(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C26H32FN3O2 — CID 18291811

IUPAC(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1ccc(CN2CCN(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)CC2)cc1F
InChIInChI=1S/C26H32FN3O2/c1-26(2)21-7-5-6-8-23(21)28(3)25(26)16-20(31)18-30-13-11-29(12-14-30)17-19-9-10-24(32-4)22(27)15-19/h5-10,15-16H,11-14,17-18H2,1-4H3/b25-16+
InChIKeyMMCAEQVKTXQVDQ-PCLIKHOPSA-N
MW437.56 g/mol
LogP3.83
Rot. Bonds6

About (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 18291811) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID18291811
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1ccc(CN2CCN(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)CC2)cc1F
InChIInChI=1S/C26H32FN3O2/c1-26(2)21-7-5-6-8-23(21)28(3)25(26)16-20(31)18-30-13-11-29(12-14-30)17-19-9-10-24(32-4)22(27)15-19/h5-10,15-16H,11-14,17-18H2,1-4H3/b25-16+
InChIKeyMMCAEQVKTXQVDQ-PCLIKHOPSA-N
XLogP3.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 18291811) is (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is COc1ccc(CN2CCN(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)CC2)cc1F.
What is the InChIKey of (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is MMCAEQVKTXQVDQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-26(2)21-7-5-6-8-23(21)28(3)25(26)16-20(31)18-30-13-11-29(12-14-30)17-19-9-10-24(32-4)22(27)15-19/h5-10,15-16H,11-14,17-18H2,1-4H3/b25-16+.
What are the key properties of (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 437.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 18291811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).