3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione

C28H32FN3O4 — CID 23434051

IUPAC3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc2c(c1)CCN2c1c(NCCN2CCC(CCOc3ccc(F)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C28H32FN3O4/c1-35-23-6-7-24-20(18-23)10-15-32(24)26-25(27(33)28(26)34)30-12-16-31-13-8-19(9-14-31)11-17-36-22-4-2-21(29)3-5-22/h2-7,18-19,30H,8-17H2,1H3
InChIKeyQDPCXYNUOPNMBA-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.72
Rot. Bonds10

About 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione

3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 23434051) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID23434051
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc2c(c1)CCN2c1c(NCCN2CCC(CCOc3ccc(F)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C28H32FN3O4/c1-35-23-6-7-24-20(18-23)10-15-32(24)26-25(27(33)28(26)34)30-12-16-31-13-8-19(9-14-31)11-17-36-22-4-2-21(29)3-5-22/h2-7,18-19,30H,8-17H2,1H3
InChIKeyQDPCXYNUOPNMBA-UHFFFAOYSA-N
XLogP3.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione (CID 23434051) is 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione is COc1ccc2c(c1)CCN2c1c(NCCN2CCC(CCOc3ccc(F)cc3)CC2)c(=O)c1=O.
What is the InChIKey of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is QDPCXYNUOPNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-35-23-6-7-24-20(18-23)10-15-32(24)26-25(27(33)28(26)34)30-12-16-31-13-8-19(9-14-31)11-17-36-22-4-2-21(29)3-5-22/h2-7,18-19,30H,8-17H2,1H3.
What are the key properties of 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione?
3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 493.58 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23434051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).