6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C27H28N2O4 — CID 58147959

IUPAC6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)CO)ccc2O3)cc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-28-21(15-20-4-2-3-5-24(20)28)17-29-12-10-27(11-13-29)16-25(32)23-14-19(6-8-22(31)18-30)7-9-26(23)33-27/h2-9,14-15,30H,10-13,16-18H2,1H3/b8-6+
InChIKeyUTRPEDCVGJLDGX-SOFGYWHQSA-N
MW444.53 g/mol
LogP3.75
Rot. Bonds5

About 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58147959) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58147959
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)CO)ccc2O3)cc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-28-21(15-20-4-2-3-5-24(20)28)17-29-12-10-27(11-13-29)16-25(32)23-14-19(6-8-22(31)18-30)7-9-26(23)33-27/h2-9,14-15,30H,10-13,16-18H2,1H3/b8-6+
InChIKeyUTRPEDCVGJLDGX-SOFGYWHQSA-N
XLogP3.75
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932461
1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147882
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147879
3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
(E)-N-hydroxy-3-[1'-[(2-methylphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208855
(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932444
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123419493
(E)-N-hydroxy-3-[1'-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208840
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58147959) is 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)CO)ccc2O3)cc2ccccc21.
What is the InChIKey of 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is UTRPEDCVGJLDGX-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-28-21(15-20-4-2-3-5-24(20)28)17-29-12-10-27(11-13-29)16-25(32)23-14-19(6-8-22(31)18-30)7-9-26(23)33-27/h2-9,14-15,30H,10-13,16-18H2,1H3/b8-6+.
What are the key properties of 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 444.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58147959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).