(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole

C20H29NO3 — CID 118763436

IUPAC(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccccc1/C=C/CN1CC[C@]2(OC)CC[C@H](OC)C[C@H]12
InChIInChI=1S/C20H29NO3/c1-22-17-10-11-20(24-3)12-14-21(19(20)15-17)13-6-8-16-7-4-5-9-18(16)23-2/h4-9,17,19H,10-15H2,1-3H3/b8-6+/t17-,19-,20+/m0/s1
InChIKeyCMXOPNAJWQKWRE-XVHGGAPTSA-N
MW331.46 g/mol
LogP3.37
Rot. Bonds6

About (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118763436) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118763436
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1ccccc1/C=C/CN1CC[C@]2(OC)CC[C@H](OC)C[C@H]12
InChIInChI=1S/C20H29NO3/c1-22-17-10-11-20(24-3)12-14-21(19(20)15-17)13-6-8-16-7-4-5-9-18(16)23-2/h4-9,17,19H,10-15H2,1-3H3/b8-6+/t17-,19-,20+/m0/s1
InChIKeyCMXOPNAJWQKWRE-XVHGGAPTSA-N
XLogP3.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Related Compounds

(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118772693
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
[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-2-yl]methanol
CID 6293793
(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-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
(1S,8aS)-1-cyclohexyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124824404
(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
(3R,8aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603759
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781433
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837
4-(2-methoxyphenyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 46966006

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (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) is (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole is COc1ccccc1/C=C/CN1CC[C@]2(OC)CC[C@H](OC)C[C@H]12.
What is the InChIKey of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is CMXOPNAJWQKWRE-XVHGGAPTSA-N. The full InChI is InChI=1S/C20H29NO3/c1-22-17-10-11-20(24-3)12-14-21(19(20)15-17)13-6-8-16-7-4-5-9-18(16)23-2/h4-9,17,19H,10-15H2,1-3H3/b8-6+/t17-,19-,20+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 331.46 g/mol, XLogP of 3.37, 6 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-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118763436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).