3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

C27H33FN6O2 — CID 69450107

IUPAC3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(NCCN2CCN(CCN)CC2)nc1
InChIInChI=1S/C27H33FN6O2/c1-27(2)21(16-23(36-27)25-20-5-4-19(28)15-22(20)32-26(25)35)18-3-6-24(31-17-18)30-8-10-34-13-11-33(9-7-29)12-14-34/h3-6,15-17H,7-14,29H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyQSUUTUFZWREACV-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.76
Rot. Bonds7

About 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 69450107) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID69450107
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(NCCN2CCN(CCN)CC2)nc1
InChIInChI=1S/C27H33FN6O2/c1-27(2)21(16-23(36-27)25-20-5-4-19(28)15-22(20)32-26(25)35)18-3-6-24(31-17-18)30-8-10-34-13-11-33(9-7-29)12-14-34/h3-6,15-17H,7-14,29H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyQSUUTUFZWREACV-UHFFFAOYSA-N
XLogP2.76
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (CID 69450107) is 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(NCCN2CCN(CCN)CC2)nc1.
What is the InChIKey of 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is QSUUTUFZWREACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-27(2)21(16-23(36-27)25-20-5-4-19(28)15-22(20)32-26(25)35)18-3-6-24(31-17-18)30-8-10-34-13-11-33(9-7-29)12-14-34/h3-6,15-17H,7-14,29H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 492.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 69450107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).