1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one

C31H36N4O2 — CID 158557677

IUPAC1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCN(C)CC(=O)N1CCC2(CC1)CN(c1ccc(CC(=O)CCc3cccnc3)cc1)c1ccccc12
InChIInChI=1S/C31H36N4O2/c1-33(2)22-30(37)34-18-15-31(16-19-34)23-35(29-8-4-3-7-28(29)31)26-12-9-24(10-13-26)20-27(36)14-11-25-6-5-17-32-21-25/h3-10,12-13,17,21H,11,14-16,18-20,22-23H2,1-2H3
InChIKeyHQMKKRWJZKPTAV-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.40
Rot. Bonds8

About 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158557677) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158557677
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCN(C)CC(=O)N1CCC2(CC1)CN(c1ccc(CC(=O)CCc3cccnc3)cc1)c1ccccc12
InChIInChI=1S/C31H36N4O2/c1-33(2)22-30(37)34-18-15-31(16-19-34)23-35(29-8-4-3-7-28(29)31)26-12-9-24(10-13-26)20-27(36)14-11-25-6-5-17-32-21-25/h3-10,12-13,17,21H,11,14-16,18-20,22-23H2,1-2H3
InChIKeyHQMKKRWJZKPTAV-UHFFFAOYSA-N
XLogP4.40
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1'-(oxolane-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71502967
1-(pyridin-3-ylmethyl)-3-(4-spiro[2H-indole-3,4'-piperidine]-1-ylphenyl)urea
CID 71164987
(5-methylpyrazolidin-3-yl)-(1-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methanone
CID 134077665
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 153219617
(5-methylfuran-2-yl)-(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methanone
CID 155874195
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 161404684
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 158557677) is 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one is CN(C)CC(=O)N1CCC2(CC1)CN(c1ccc(CC(=O)CCc3cccnc3)cc1)c1ccccc12.
What is the InChIKey of 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is HQMKKRWJZKPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-33(2)22-30(37)34-18-15-31(16-19-34)23-35(29-8-4-3-7-28(29)31)26-12-9-24(10-13-26)20-27(36)14-11-25-6-5-17-32-21-25/h3-10,12-13,17,21H,11,14-16,18-20,22-23H2,1-2H3.
What are the key properties of 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 496.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1'-[2-(dimethylamino)acetyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158557677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).