1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone

C18H22N2O2 — CID 70724365

IUPAC1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC=CC1CO
InChIInChI=1S/C18H22N2O2/c1-11-6-7-12(2)18-17(11)15(13(3)19-18)9-16(22)20-8-4-5-14(20)10-21/h4-7,14,19,21H,8-10H2,1-3H3
InChIKeyPICSLLHOHOCVMD-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.39
Rot. Bonds3

About 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone

1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone (PubChem CID 70724365) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
PubChem CID70724365
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC=CC1CO
InChIInChI=1S/C18H22N2O2/c1-11-6-7-12(2)18-17(11)15(13(3)19-18)9-16(22)20-8-4-5-14(20)10-21/h4-7,14,19,21H,8-10H2,1-3H3
InChIKeyPICSLLHOHOCVMD-UHFFFAOYSA-N
XLogP2.39
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 154565775
1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 72850412
(3R)-3-propan-2-yl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
CID 97120229
1-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 97130924
1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 70743384
(3aR,6aR)-5-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806243
1-[2-(trifluoromethyl)morpholin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 56870900
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
CID 97135281
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
CID 91773534
1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70717109
1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97156000
3-(2,4,7-trimethyl-1H-indol-3-yl)propan-1-amine
CID 82393603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone (CID 70724365) is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone is Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC=CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The InChIKey is PICSLLHOHOCVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11-6-7-12(2)18-17(11)15(13(3)19-18)9-16(22)20-8-4-5-14(20)10-21/h4-7,14,19,21H,8-10H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone has a molecular weight of 298.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 70724365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).