(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

C29H35F2N3O2 — CID 59305152

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cccc2c1NCC21CCN(CC(O)C2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C29H35F2N3O2/c1-20-3-2-4-25-28(20)32-19-29(25)9-13-33(14-10-29)18-26(35)22-7-11-34(12-8-22)27(36)6-5-21-15-23(30)17-24(31)16-21/h2-6,15-17,22,26,32,35H,7-14,18-19H2,1H3/b6-5+
InChIKeyHQLHDOGWKQOOSL-AATRIKPKSA-N
MW495.61 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305152) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID59305152
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cccc2c1NCC21CCN(CC(O)C2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C29H35F2N3O2/c1-20-3-2-4-25-28(20)32-19-29(25)9-13-33(14-10-29)18-26(35)22-7-11-34(12-8-22)27(36)6-5-21-15-23(30)17-24(31)16-21/h2-6,15-17,22,26,32,35H,7-14,18-19H2,1H3/b6-5+
InChIKeyHQLHDOGWKQOOSL-AATRIKPKSA-N
XLogP4.35
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one (CID 59305152) is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is Cc1cccc2c1NCC21CCN(CC(O)C2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HQLHDOGWKQOOSL-AATRIKPKSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-20-3-2-4-25-28(20)32-19-29(25)9-13-33(14-10-29)18-26(35)22-7-11-34(12-8-22)27(36)6-5-21-15-23(30)17-24(31)16-21/h2-6,15-17,22,26,32,35H,7-14,18-19H2,1H3/b6-5+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 495.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(7-methylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59305152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).