ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

C15H20N2O3 — CID 154732273

IUPACethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Nc3ccc(OC)cc3[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,12,14,16H,3,6-7,9H2,1-2H3/t12-,14-/m1/s1
InChIKeyNBQZPZSBYTVKNQ-TZMCWYRMSA-N
MW276.34 g/mol
LogP2.44
Rot. Bonds2

About ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 154732273) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID154732273
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Nc3ccc(OC)cc3[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,12,14,16H,3,6-7,9H2,1-2H3/t12-,14-/m1/s1
InChIKeyNBQZPZSBYTVKNQ-TZMCWYRMSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Ganstigmine
CID 9823294
Eseridine
CID 65719
N1-Norphysostigmine
CID 14193573
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-cyclohexylcarbamate
CID 14349764
Physovenine
CID 442113
Carbamic acid, (8-(4-morpholinyl)octyl)-, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, (3aS-cis)-
CID 3074014
1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo(2,3-b)indol-5-yl hydrogen (10-(morpholin-4-yl)decyl)carbonimidate
CID 3074016
5-methoxy-2,3-dihydro-1H-indole
CID 10701974
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 3084319
(4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-(2-methylphenyl)carbamate
CID 9822470
(-)-N8-norphysostigmine
CID 9992823
(4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-phenylcarbamate
CID 10915203

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (CID 154732273) is ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is CCOC(=O)N1CC[C@H]2Nc3ccc(OC)cc3[C@H]2C1.
What is the InChIKey of ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is NBQZPZSBYTVKNQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-20-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,12,14,16H,3,6-7,9H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,9bS)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 154732273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).