1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one

C22H33NO3 — CID 119065679

IUPAC1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
SMILESCCc1ccc(CCCC(=O)N2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc1
InChIInChI=1S/C22H33NO3/c1-4-17-8-10-18(11-9-17)6-5-7-21(24)23-15-14-22(26-3)13-12-19(25-2)16-20(22)23/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyMSLSHHNHYQIAAK-RZUBCFFCSA-N
MW359.51 g/mol
LogP3.76
Rot. Bonds7

About 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one (PubChem CID 119065679) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
PubChem CID119065679
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
SMILESCCc1ccc(CCCC(=O)N2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc1
InChIInChI=1S/C22H33NO3/c1-4-17-8-10-18(11-9-17)6-5-7-21(24)23-15-14-22(26-3)13-12-19(25-2)16-20(22)23/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyMSLSHHNHYQIAAK-RZUBCFFCSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one?
The IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one (CID 119065679) is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one.
What is the SMILES notation for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one?
The canonical SMILES for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one is CCc1ccc(CCCC(=O)N2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)cc1.
What is the InChIKey of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one?
The InChIKey is MSLSHHNHYQIAAK-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-17-8-10-18(11-9-17)6-5-7-21(24)23-15-14-22(26-3)13-12-19(25-2)16-20(22)23/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+,22-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one?
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one has a molecular weight of 359.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one is sourced from PubChem (CID 119065679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).