methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate

C21H26N2O3 — CID 145183493

IUPACmethyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2(C)C1CCN2CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O3/c1-14-21(2)18(17(13-26-14)20(24)25-3)9-11-23(21)10-8-15-12-22-19-7-5-4-6-16(15)19/h4-7,12-14,18,22H,8-11H2,1-3H3
InChIKeyRLYAXBKNTHBVSX-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds4

About methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate

methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate (PubChem CID 145183493) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate
PubChem CID145183493
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2(C)C1CCN2CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O3/c1-14-21(2)18(17(13-26-14)20(24)25-3)9-11-23(21)10-8-15-12-22-19-7-5-4-6-16(15)19/h4-7,12-14,18,22H,8-11H2,1-3H3
InChIKeyRLYAXBKNTHBVSX-UHFFFAOYSA-N
XLogP3.27
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate
CID 11131923
ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591
9-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20537385
4-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105313
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
[1-[2-(1H-indol-3-yl)ethyl]-4-oxopiperidin-3-yl] methyl carbonate
CID 70460995
N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 165485504
propan-2-yl (2S)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate
CID 171080037
1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one
CID 142710598
methyl (E)-3-[(2S,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10854645
methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 102061898

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate?
The IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate (CID 145183493) is methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate is COC(=O)C1=COC(C)C2(C)C1CCN2CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate?
The InChIKey is RLYAXBKNTHBVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-21(2)18(17(13-26-14)20(24)25-3)9-11-23(21)10-8-15-12-22-19-7-5-4-6-16(15)19/h4-7,12-14,18,22H,8-11H2,1-3H3.
What are the key properties of methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate?
methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate is sourced from PubChem (CID 145183493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).