[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate

C27H41NO4 — CID 168757492

IUPAC[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C27H41NO4/c1-6-8-9-20(7-2)10-13-26(29)32-22-14-15-27(16-17-28(3)25(27)19-22)21-11-12-23(30-4)24(18-21)31-5/h11-12,18-20,25H,6-10,13-17H2,1-5H3/t20?,25-,27-/m0/s1
InChIKeyAZYRVSCYNISLRR-YOSQAMIOSA-N
MW443.63 g/mol
LogP5.86
Rot. Bonds11

About [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate

[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate (PubChem CID 168757492) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate.

Molecular Properties

Compound Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate
PubChem CID168757492
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C27H41NO4/c1-6-8-9-20(7-2)10-13-26(29)32-22-14-15-27(16-17-28(3)25(27)19-22)21-11-12-23(30-4)24(18-21)31-5/h11-12,18-20,25H,6-10,13-17H2,1-5H3/t20?,25-,27-/m0/s1
InChIKeyAZYRVSCYNISLRR-YOSQAMIOSA-N
XLogP5.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate?
The IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate (CID 168757492) is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate.
What is the SMILES notation for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate?
The canonical SMILES for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate is CCCCC(CC)CCC(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate?
The InChIKey is AZYRVSCYNISLRR-YOSQAMIOSA-N. The full InChI is InChI=1S/C27H41NO4/c1-6-8-9-20(7-2)10-13-26(29)32-22-14-15-27(16-17-28(3)25(27)19-22)21-11-12-23(30-4)24(18-21)31-5/h11-12,18-20,25H,6-10,13-17H2,1-5H3/t20?,25-,27-/m0/s1.
What are the key properties of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate?
[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate has a molecular weight of 443.63 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-ethyloctanoate is sourced from PubChem (CID 168757492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).