methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate

C19H22N2O3 — CID 14706149

IUPACmethyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@@H]21
InChIInChI=1S/C19H22N2O3/c1-23-18(22)19(17-10-13-4-2-3-5-16(13)21-17)12-24-9-7-14-11-20-8-6-15(14)19/h2-5,7,10,15,20-21H,6,8-9,11-12H2,1H3/t15-,19-/m0/s1
InChIKeyWYLUMFCZYNKXNE-KXBFYZLASA-N
MW326.40 g/mol
LogP2.14
Rot. Bonds2

About methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate

methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate (PubChem CID 14706149) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
PubChem CID14706149
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@@H]21
InChIInChI=1S/C19H22N2O3/c1-23-18(22)19(17-10-13-4-2-3-5-16(13)21-17)12-24-9-7-14-11-20-8-6-15(14)19/h2-5,7,10,15,20-21H,6,8-9,11-12H2,1H3/t15-,19-/m0/s1
InChIKeyWYLUMFCZYNKXNE-KXBFYZLASA-N
XLogP2.14
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate
CID 10809045
methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 75070290
(2,2,6,6-tetramethylpiperidin-4-yl) 1H-indole-2-carboxylate
CID 54385727
methyl 2-(1H-indole-2-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 24967591
2-(1-methylcycloheptyl)-1H-indole
CID 173176974
methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
CID 98207621
methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
CID 116985512
methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163186824
methyl 2-cyclopentyl-2-hydroxy-2-(1H-indol-2-yl)acetate
CID 141249860
N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide
CID 43611577
methyl N-(1H-indol-2-yl)carbamate
CID 68950849
methyl 4-(1H-indole-2-carbonyl)morpholine-3-carboxylate
CID 115670212

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate?
The IUPAC name of methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate (CID 14706149) is methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate is COC(=O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@@H]21.
What is the InChIKey of methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate?
The InChIKey is WYLUMFCZYNKXNE-KXBFYZLASA-N. The full InChI is InChI=1S/C19H22N2O3/c1-23-18(22)19(17-10-13-4-2-3-5-16(13)21-17)12-24-9-7-14-11-20-8-6-15(14)19/h2-5,7,10,15,20-21H,6,8-9,11-12H2,1H3/t15-,19-/m0/s1.
What are the key properties of methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate?
methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 14706149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).