(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one

C21H26FN3O2 — CID 58101352

IUPAC(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one
SMILESCN1CCN(C(=O)/C=C2/C(=O)N(CC3CCCC3)c3c(F)cccc32)CC1
InChIInChI=1S/C21H26FN3O2/c1-23-9-11-24(12-10-23)19(26)13-17-16-7-4-8-18(22)20(16)25(21(17)27)14-15-5-2-3-6-15/h4,7-8,13,15H,2-3,5-6,9-12,14H2,1H3/b17-13+
InChIKeyHBZAGKLTZWIGOJ-GHRIWEEISA-N
MW371.46 g/mol
LogP2.52
Rot. Bonds3

About (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one

(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one (PubChem CID 58101352) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one
PubChem CID58101352
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one
SMILESCN1CCN(C(=O)/C=C2/C(=O)N(CC3CCCC3)c3c(F)cccc32)CC1
InChIInChI=1S/C21H26FN3O2/c1-23-9-11-24(12-10-23)19(26)13-17-16-7-4-8-18(22)20(16)25(21(17)27)14-15-5-2-3-6-15/h4,7-8,13,15H,2-3,5-6,9-12,14H2,1H3/b17-13+
InChIKeyHBZAGKLTZWIGOJ-GHRIWEEISA-N
XLogP2.52
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one?
The IUPAC name of (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one (CID 58101352) is (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one.
What is the SMILES notation for (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one?
The canonical SMILES for (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one is CN1CCN(C(=O)/C=C2/C(=O)N(CC3CCCC3)c3c(F)cccc32)CC1.
What is the InChIKey of (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one?
The InChIKey is HBZAGKLTZWIGOJ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-23-9-11-24(12-10-23)19(26)13-17-16-7-4-8-18(22)20(16)25(21(17)27)14-15-5-2-3-6-15/h4,7-8,13,15H,2-3,5-6,9-12,14H2,1H3/b17-13+.
What are the key properties of (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one?
(3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one has a molecular weight of 371.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(cyclopentylmethyl)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]indol-2-one is sourced from PubChem (CID 58101352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).