1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone

C20H24N2O3 — CID 134689967

IUPAC1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
SMILESC=CCOC[C@H]1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)O1
InChIInChI=1S/C20H24N2O3/c1-2-11-24-13-16-4-6-18-19(25-16)8-10-22(18)20(23)15-3-5-17-14(12-15)7-9-21-17/h2-3,5,7,9,12,16,18-19,21H,1,4,6,8,10-11,13H2/t16-,18?,19?/m1/s1
InChIKeyDVXCCUSJQNPSHY-IPJUCJBFSA-N
MW340.42 g/mol
LogP3.13
Rot. Bonds5

About 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone

1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone (PubChem CID 134689967) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
PubChem CID134689967
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
SMILESC=CCOC[C@H]1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)O1
InChIInChI=1S/C20H24N2O3/c1-2-11-24-13-16-4-6-18-19(25-16)8-10-22(18)20(23)15-3-5-17-14(12-15)7-9-21-17/h2-3,5,7,9,12,16,18-19,21H,1,4,6,8,10-11,13H2/t16-,18?,19?/m1/s1
InChIKeyDVXCCUSJQNPSHY-IPJUCJBFSA-N
XLogP3.13
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124869061
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 97470101
(2,4-dimethylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 55236063
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257
[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 98777451
[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 124820812
[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-indol-5-yl)methanone
CID 124802198
(2-cyclopentylpyrrolidin-1-yl)-(1H-indol-6-yl)methanone
CID 61073765
(3S)-4-(1H-indole-5-carbonyl)morpholine-3-carboxylic acid
CID 124513582
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone?
The IUPAC name of 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone (CID 134689967) is 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone.
What is the SMILES notation for 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone?
The canonical SMILES for 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone is C=CCOC[C@H]1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)O1.
What is the InChIKey of 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone?
The InChIKey is DVXCCUSJQNPSHY-IPJUCJBFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-11-24-13-16-4-6-18-19(25-16)8-10-22(18)20(23)15-3-5-17-14(12-15)7-9-21-17/h2-3,5,7,9,12,16,18-19,21H,1,4,6,8,10-11,13H2/t16-,18?,19?/m1/s1.
What are the key properties of 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone?
1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone is sourced from PubChem (CID 134689967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).