(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C21H33NO4 — CID 119064553

IUPAC(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCOc1ccc(CN2CC[C@]3(OC)CC[C@H](O)C[C@H]23)c(OCC)c1C
InChIInChI=1S/C21H33NO4/c1-5-25-18-8-7-16(20(15(18)3)26-6-2)14-22-12-11-21(24-4)10-9-17(23)13-19(21)22/h7-8,17,19,23H,5-6,9-14H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyXRIFHKXXDNCWAX-HFSMHLIXSA-N
MW363.50 g/mol
LogP3.30
Rot. Bonds7

About (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 119064553) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID119064553
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCOc1ccc(CN2CC[C@]3(OC)CC[C@H](O)C[C@H]23)c(OCC)c1C
InChIInChI=1S/C21H33NO4/c1-5-25-18-8-7-16(20(15(18)3)26-6-2)14-22-12-11-21(24-4)10-9-17(23)13-19(21)22/h7-8,17,19,23H,5-6,9-14H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyXRIFHKXXDNCWAX-HFSMHLIXSA-N
XLogP3.30
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol 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
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
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 118779946
3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
CID 118761464
(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118770593
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride
CID 154900992
(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118772693
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
CID 118762943
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118777627

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 119064553) is (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CCOc1ccc(CN2CC[C@]3(OC)CC[C@H](O)C[C@H]23)c(OCC)c1C.
What is the InChIKey of (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is XRIFHKXXDNCWAX-HFSMHLIXSA-N. The full InChI is InChI=1S/C21H33NO4/c1-5-25-18-8-7-16(20(15(18)3)26-6-2)14-22-12-11-21(24-4)10-9-17(23)13-19(21)22/h7-8,17,19,23H,5-6,9-14H2,1-4H3/t17-,19-,21+/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 363.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 119064553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).