[(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

C18H27N3O3 — CID 118768700

IUPAC[(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
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2
InChIInChI=1S/C18H27N3O3/c1-12-10-19-16(20-12)17(22)21-8-7-18(23-2)6-5-14(9-15(18)21)24-11-13-3-4-13/h10,13-15H,3-9,11H2,1-2H3,(H,19,20)/t14-,15+,18-/m1/s1
InChIKeyDVBOWYWXSLKNBK-RVKKMQEKSA-N
MW333.43 g/mol
LogP2.30
Rot. Bonds5

About [(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

[(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 (PubChem CID 118768700) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118768700
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[(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
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2
InChIInChI=1S/C18H27N3O3/c1-12-10-19-16(20-12)17(22)21-8-7-18(23-2)6-5-14(9-15(18)21)24-11-13-3-4-13/h10,13-15H,3-9,11H2,1-2H3,(H,19,20)/t14-,15+,18-/m1/s1
InChIKeyDVBOWYWXSLKNBK-RVKKMQEKSA-N
XLogP2.30
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1ncc(C)[nH]1)CC2.
What is the InChIKey of [(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?
The InChIKey is DVBOWYWXSLKNBK-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-10-19-16(20-12)17(22)21-8-7-18(23-2)6-5-14(9-15(18)21)24-11-13-3-4-13/h10,13-15H,3-9,11H2,1-2H3,(H,19,20)/t14-,15+,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 333.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118768700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).