1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C19H23FN2O3 — CID 137335894

IUPAC1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C19H23FN2O3/c1-12-15(16-6-14(20)2-3-17(16)21-12)7-18(24)22-8-13-9-25-5-4-19(13,10-22)11-23/h2-3,6,13,21,23H,4-5,7-11H2,1H3/t13-,19-/m1/s1
InChIKeyKEJNQSJINDZFDR-BFUOFWGJSA-N
MW346.40 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 137335894) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID137335894
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C19H23FN2O3/c1-12-15(16-6-14(20)2-3-17(16)21-12)7-18(24)22-8-13-9-25-5-4-19(13,10-22)11-23/h2-3,6,13,21,23H,4-5,7-11H2,1H3/t13-,19-/m1/s1
InChIKeyKEJNQSJINDZFDR-BFUOFWGJSA-N
XLogP2.02
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70720286
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 137343548
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816048
N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide
CID 172672740
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 86905280
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 99777518

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 137335894) is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is KEJNQSJINDZFDR-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-12-15(16-6-14(20)2-3-17(16)21-12)7-18(24)22-8-13-9-25-5-4-19(13,10-22)11-23/h2-3,6,13,21,23H,4-5,7-11H2,1H3/t13-,19-/m1/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 346.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 137335894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).