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

C16H25NO2S — CID 118776007

IUPAC(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3sccc3C)[C@H]2C1
InChIInChI=1S/C16H25NO2S/c1-12-5-9-20-14(12)11-17-8-7-16(19-3)6-4-13(18-2)10-15(16)17/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyVBNUNEAWAUOVDA-VNQPRFMTSA-N
MW295.45 g/mol
LogP3.21
Rot. Bonds4

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

(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118776007) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118776007
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3sccc3C)[C@H]2C1
InChIInChI=1S/C16H25NO2S/c1-12-5-9-20-14(12)11-17-8-7-16(19-3)6-4-13(18-2)10-15(16)17/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeyVBNUNEAWAUOVDA-VNQPRFMTSA-N
XLogP3.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
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-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073324
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,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
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
N-[[5-[(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 156609414
2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 118785076
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

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118776007) is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3sccc3C)[C@H]2C1.
What is the InChIKey of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is VBNUNEAWAUOVDA-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-5-9-20-14(12)11-17-8-7-16(19-3)6-4-13(18-2)10-15(16)17/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+,16-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 295.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118776007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).