[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone

C22H31NO4 — CID 119067842

IUPAC[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CC[C@]2(OC)CC[C@H](OCC3CC3)C[C@H]12
InChIInChI=1S/C22H31NO4/c1-15-5-4-6-18(25-2)20(15)21(24)23-12-11-22(26-3)10-9-17(13-19(22)23)27-14-16-7-8-16/h4-6,16-17,19H,7-14H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyBBLQCXLQTBTEPR-LQBOVUBWSA-N
MW373.49 g/mol
LogP3.58
Rot. Bonds6

About [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone

[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone (PubChem CID 119067842) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone
PubChem CID119067842
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CC[C@]2(OC)CC[C@H](OCC3CC3)C[C@H]12
InChIInChI=1S/C22H31NO4/c1-15-5-4-6-18(25-2)20(15)21(24)23-12-11-22(26-3)10-9-17(13-19(22)23)27-14-16-7-8-16/h4-6,16-17,19H,7-14H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyBBLQCXLQTBTEPR-LQBOVUBWSA-N
XLogP3.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone 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 [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone (CID 119067842) is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone is COc1cccc(C)c1C(=O)N1CC[C@]2(OC)CC[C@H](OCC3CC3)C[C@H]12.
What is the InChIKey of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The InChIKey is BBLQCXLQTBTEPR-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15-5-4-6-18(25-2)20(15)21(24)23-12-11-22(26-3)10-9-17(13-19(22)23)27-14-16-7-8-16/h4-6,16-17,19H,7-14H2,1-3H3/t17-,19-,22+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone?
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone has a molecular weight of 373.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone is sourced from PubChem (CID 119067842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).