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

C20H29NO4S — CID 119065406

IUPAC[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CSC)o1)CC2
InChIInChI=1S/C20H29NO4S/c1-23-20-8-7-15(24-12-14-3-4-14)11-18(20)21(10-9-20)19(22)17-6-5-16(25-17)13-26-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyIIMIFLOFKRHOSX-ZAAXVRCTSA-N
MW379.52 g/mol
LogP3.72
Rot. Bonds7

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

[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 119065406) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
PubChem CID119065406
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CSC)o1)CC2
InChIInChI=1S/C20H29NO4S/c1-23-20-8-7-15(24-12-14-3-4-14)11-18(20)21(10-9-20)19(22)17-6-5-16(25-17)13-26-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyIIMIFLOFKRHOSX-ZAAXVRCTSA-N
XLogP3.72
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
CID 118782946
[(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
[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 119073607
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-phenoxyethanone
CID 119065202
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylquinolin-4-yl)methanone
CID 119061079
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 119073133
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281

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]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (CID 119065406) is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]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]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is CO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CSC)o1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is IIMIFLOFKRHOSX-ZAAXVRCTSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-23-20-8-7-15(24-12-14-3-4-14)11-18(20)21(10-9-20)19(22)17-6-5-16(25-17)13-26-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3/t15-,18-,20+/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]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 379.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 119065406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).