1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

C28H28N4O3 — CID 148626208

IUPAC1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28N4O3/c33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24/h1-9,16-18,29,33H,10-15,19H2
InChIKeyNHGBVSGDDZASTB-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.48
Rot. Bonds7

About 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 148626208) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID148626208
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28N4O3/c33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24/h1-9,16-18,29,33H,10-15,19H2
InChIKeyNHGBVSGDDZASTB-UHFFFAOYSA-N
XLogP3.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione
CID 11851810
3-(1h-Indol-3-Yl)-4-[2-(4-Oxopiperidin-1-Yl)-5-(Trifluoromethyl)pyrimidin-4-Yl]-1h-Pyrrole-2,5-Dione
CID 49817363
5-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 137649141
N-Isopropyl-2-(2-phenyl-1H-indol-3-yl)-N-pyrimidin-5-ylmethyl-acetamide
CID 10156869
2-[2-(4-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246708
2-(2-quinolin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
CID 54580537
2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54583882
2-(2-quinolin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54587802
2-((1H-indol-3-yl)methyl)-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 56970628
2-((1H-indol-3-yl)methyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 56970857
2-(1H-indol-3-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 72703894
2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 154640730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 148626208) is 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is NHGBVSGDDZASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-19-25(34)21-17-30-26(31-18-21)15-28(22-6-2-1-3-7-22)10-12-32(13-11-28)27(35)14-20-16-29-24-9-5-4-8-23(20)24/h1-9,16-18,29,33H,10-15,19H2.
What are the key properties of 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 468.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 148626208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).