(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

C23H30N2O4 — CID 119072940

IUPAC(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c(OC)c1
InChIInChI=1S/C23H30N2O4/c1-26-18-8-7-17(20(14-18)27-2)16-25-13-11-23(28-3)10-9-19(15-21(23)25)29-22-6-4-5-12-24-22/h4-8,12,14,19,21H,9-11,13,15-16H2,1-3H3/t19-,21-,23+/m0/s1
InChIKeyATZQWIQRVSCOTG-IEIRFRATSA-N
MW398.50 g/mol
LogP3.69
Rot. Bonds7

About (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119072940) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119072940
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c(OC)c1
InChIInChI=1S/C23H30N2O4/c1-26-18-8-7-17(20(14-18)27-2)16-25-13-11-23(28-3)10-9-19(15-21(23)25)29-22-6-4-5-12-24-22/h4-8,12,14,19,21H,9-11,13,15-16H2,1-3H3/t19-,21-,23+/m0/s1
InChIKeyATZQWIQRVSCOTG-IEIRFRATSA-N
XLogP3.69
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,6S,7aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119069516
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
(3aR,6R,7aS)-3a-methoxy-1-[(3-methylpyrazin-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118780055
5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
CID 118785595
5-[[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069219
1-[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 119072405
(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119071036
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066772
(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118785675
2-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-6-methylpyridin-3-ol
CID 156607786
2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 119060719
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119072940) is (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is COc1ccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c(OC)c1.
What is the InChIKey of (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is ATZQWIQRVSCOTG-IEIRFRATSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-26-18-8-7-17(20(14-18)27-2)16-25-13-11-23(28-3)10-9-19(15-21(23)25)29-22-6-4-5-12-24-22/h4-8,12,14,19,21H,9-11,13,15-16H2,1-3H3/t19-,21-,23+/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 398.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119072940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).