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

C19H29NO3 — CID 119059593

IUPAC(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)c(C)c1
InChIInChI=1S/C19H29NO3/c1-14-11-16(21-2)6-5-15(14)13-20-10-9-19(23-4)8-7-17(22-3)12-18(19)20/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyMHYBAOIQKZBBIY-GBESFXJTSA-N
MW319.44 g/mol
LogP3.16
Rot. Bonds5

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

(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119059593) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119059593
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)c(C)c1
InChIInChI=1S/C19H29NO3/c1-14-11-16(21-2)6-5-15(14)13-20-10-9-19(23-4)8-7-17(22-3)12-18(19)20/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyMHYBAOIQKZBBIY-GBESFXJTSA-N
XLogP3.16
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119059593) is (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)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-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is COc1ccc(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)c(C)c1.
What is the InChIKey of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is MHYBAOIQKZBBIY-GBESFXJTSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14-11-16(21-2)6-5-15(14)13-20-10-9-19(23-4)8-7-17(22-3)12-18(19)20/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18-,19+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 319.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).