(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole

C16H24N2O2 — CID 177061402

IUPAC(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cc([C@]23CCCC[C@H]2N(C)CC3)cnc1OC
InChIInChI=1S/C16H24N2O2/c1-18-9-8-16(7-5-4-6-14(16)18)12-10-13(19-2)15(20-3)17-11-12/h10-11,14H,4-9H2,1-3H3/t14-,16-/m1/s1
InChIKeyBUTAPELVCLQNBE-GDBMZVCRSA-N
MW276.38 g/mol
LogP2.61
Rot. Bonds3

About (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 177061402) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID177061402
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cc([C@]23CCCC[C@H]2N(C)CC3)cnc1OC
InChIInChI=1S/C16H24N2O2/c1-18-9-8-16(7-5-4-6-14(16)18)12-10-13(19-2)15(20-3)17-11-12/h10-11,14H,4-9H2,1-3H3/t14-,16-/m1/s1
InChIKeyBUTAPELVCLQNBE-GDBMZVCRSA-N
XLogP2.61
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Related Compounds

5-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2-methoxypyridin-3-ol
CID 177061500
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium
CID 177061411
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole
CID 177037134
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
CID 102234491

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole (CID 177061402) is (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole is COc1cc([C@]23CCCC[C@H]2N(C)CC3)cnc1OC.
What is the InChIKey of (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is BUTAPELVCLQNBE-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18-9-8-16(7-5-4-6-14(16)18)12-10-13(19-2)15(20-3)17-11-12/h10-11,14H,4-9H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 276.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 177061402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).