(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

C20H31NO4 — CID 118772693

IUPAC(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOCc1cc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)ccc1OC
InChIInChI=1S/C20H31NO4/c1-22-14-16-11-15(5-6-18(16)24-3)13-21-10-9-20(25-4)8-7-17(23-2)12-19(20)21/h5-6,11,17,19H,7-10,12-14H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyPCZYYLVQYFGCNZ-YSIASYRMSA-N
MW349.47 g/mol
LogP3.00
Rot. Bonds7

About (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118772693) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118772693
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOCc1cc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)ccc1OC
InChIInChI=1S/C20H31NO4/c1-22-14-16-11-15(5-6-18(16)24-3)13-21-10-9-20(25-4)8-7-17(23-2)12-19(20)21/h5-6,11,17,19H,7-10,12-14H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyPCZYYLVQYFGCNZ-YSIASYRMSA-N
XLogP3.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(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
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
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(2-methoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118789619
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070185
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,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118763436
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
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,3-dimethylpiperazin-2-one
CID 50983752

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118772693) is (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is COCc1cc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)ccc1OC.
What is the InChIKey of (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is PCZYYLVQYFGCNZ-YSIASYRMSA-N. The full InChI is InChI=1S/C20H31NO4/c1-22-14-16-11-15(5-6-18(16)24-3)13-21-10-9-20(25-4)8-7-17(23-2)12-19(20)21/h5-6,11,17,19H,7-10,12-14H2,1-4H3/t17-,19-,20+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 349.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118772693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).