[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

C17H22N2O4 — CID 56740155

IUPAC[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(O)(CO)CC3)c(C)c2c1
InChIInChI=1S/C17H22N2O4/c1-11-13-9-12(23-2)3-4-14(13)18-15(11)16(21)19-7-5-17(22,10-20)6-8-19/h3-4,9,18,20,22H,5-8,10H2,1-2H3
InChIKeyBFOLVGKJWBNYRW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.44
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (PubChem CID 56740155) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
PubChem CID56740155
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(O)(CO)CC3)c(C)c2c1
InChIInChI=1S/C17H22N2O4/c1-11-13-9-12(23-2)3-4-14(13)18-15(11)16(21)19-7-5-17(22,10-20)6-8-19/h3-4,9,18,20,22H,5-8,10H2,1-2H3
InChIKeyBFOLVGKJWBNYRW-UHFFFAOYSA-N
XLogP1.44
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1'-(5-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 68811952
(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 74244391
(5-methoxy-3-methyl-1H-indol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119062680
(5S)-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95711524
(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
5-methoxy-2-(piperidine-1-carbonyl)-1H-indole-3-diazonium
CID 10731761
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 74238881
4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
CID 113205397
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259
1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 28925113
(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 110123307

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (CID 56740155) is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3CCC(O)(CO)CC3)c(C)c2c1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is BFOLVGKJWBNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-13-9-12(23-2)3-4-14(13)18-15(11)16(21)19-7-5-17(22,10-20)6-8-19/h3-4,9,18,20,22H,5-8,10H2,1-2H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 318.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 56740155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).