1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one

C22H28N2O4 — CID 154811502

IUPAC1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c2ccccc12
InChIInChI=1S/C22H28N2O4/c1-2-5-20(26)18-11-23(19-7-4-3-6-17(18)19)12-21(27)24-10-16-8-9-28-15-22(16,13-24)14-25/h3-4,6-7,11,16,25H,2,5,8-10,12-15H2,1H3/t16-,22+/m0/s1
InChIKeyMKGPFOKAOHAXQQ-KSFYIVLOSA-N
MW384.48 g/mol
LogP2.48
Rot. Bonds6

About 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one

1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one (PubChem CID 154811502) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one
PubChem CID154811502
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c2ccccc12
InChIInChI=1S/C22H28N2O4/c1-2-5-20(26)18-11-23(19-7-4-3-6-17(18)19)12-21(27)24-10-16-8-9-28-15-22(16,13-24)14-25/h3-4,6-7,11,16,25H,2,5,8-10,12-15H2,1H3/t16-,22+/m0/s1
InChIKeyMKGPFOKAOHAXQQ-KSFYIVLOSA-N
XLogP2.48
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one with MolForge

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Related Compounds

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
CID 154811689
1-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
CID 124549553
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 154811986
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
1-[1-[[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]butan-1-one
CID 97454098
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
CID 137345766
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
CID 119067475
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
1-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-2-(3-methylindol-1-yl)ethanone
CID 119036834
1-[2-(3-cyclopropyl-3-methylmorpholin-4-yl)-2-oxoethyl]indole-3-carboxamide
CID 136567884
(2S)-4-[2-(3-methylindol-1-yl)acetyl]morpholine-2-carboxylic acid
CID 124698148

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one (CID 154811502) is 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one is CCCC(=O)c1cn(CC(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c2ccccc12.
What is the InChIKey of 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The InChIKey is MKGPFOKAOHAXQQ-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-5-20(26)18-11-23(19-7-4-3-6-17(18)19)12-21(27)24-10-16-8-9-28-15-22(16,13-24)14-25/h3-4,6-7,11,16,25H,2,5,8-10,12-15H2,1H3/t16-,22+/m0/s1.
What are the key properties of 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one has a molecular weight of 384.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]indol-3-yl]butan-1-one is sourced from PubChem (CID 154811502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).