(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

C20H31NO5 — CID 119065770

IUPAC(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cc(CN2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-22-15-6-7-20(26-5)8-9-21(18(20)12-15)13-14-10-16(23-2)19(25-4)17(11-14)24-3/h10-11,15,18H,6-9,12-13H2,1-5H3/t15-,18+,20-/m1/s1
InChIKeyLVXGCLBNXPHZHA-MOXGXCLJSA-N
MW365.47 g/mol
LogP2.87
Rot. Bonds7

About (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119065770) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119065770
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cc(CN2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-22-15-6-7-20(26-5)8-9-21(18(20)12-15)13-14-10-16(23-2)19(25-4)17(11-14)24-3/h10-11,15,18H,6-9,12-13H2,1-5H3/t15-,18+,20-/m1/s1
InChIKeyLVXGCLBNXPHZHA-MOXGXCLJSA-N
XLogP2.87
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Related Compounds

(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 118773332
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 118784772
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118784992
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119069058
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118763436
(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118764692
2-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 118787487
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119074741
2-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 118770913

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119065770) is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is COc1cc(CN2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc(OC)c1OC.
What is the InChIKey of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is LVXGCLBNXPHZHA-MOXGXCLJSA-N. The full InChI is InChI=1S/C20H31NO5/c1-22-15-6-7-20(26-5)8-9-21(18(20)12-15)13-14-10-16(23-2)19(25-4)17(11-14)24-3/h10-11,15,18H,6-9,12-13H2,1-5H3/t15-,18+,20-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 365.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119065770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).