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

C18H29N3O3 — CID 118780233

IUPAC3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCn1cc[nH]c1=O)CC2
InChIInChI=1S/C18H29N3O3/c1-23-18-5-4-15(24-13-14-2-3-14)12-16(18)20(8-6-18)10-11-21-9-7-19-17(21)22/h7,9,14-16H,2-6,8,10-13H2,1H3,(H,19,22)/t15-,16-,18+/m0/s1
InChIKeyOVUQBUTZKRNHAA-XYJFISCASA-N
MW335.45 g/mol
LogP1.62
Rot. Bonds7

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

3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one (PubChem CID 118780233) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
PubChem CID118780233
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCn1cc[nH]c1=O)CC2
InChIInChI=1S/C18H29N3O3/c1-23-18-5-4-15(24-13-14-2-3-14)12-16(18)20(8-6-18)10-11-21-9-7-19-17(21)22/h7,9,14-16H,2-6,8,10-13H2,1H3,(H,19,22)/t15-,16-,18+/m0/s1
InChIKeyOVUQBUTZKRNHAA-XYJFISCASA-N
XLogP1.62
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one (CID 118780233) is 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one is CO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCn1cc[nH]c1=O)CC2.
What is the InChIKey of 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one?
The InChIKey is OVUQBUTZKRNHAA-XYJFISCASA-N. The full InChI is InChI=1S/C18H29N3O3/c1-23-18-5-4-15(24-13-14-2-3-14)12-16(18)20(8-6-18)10-11-21-9-7-19-17(21)22/h7,9,14-16H,2-6,8,10-13H2,1H3,(H,19,22)/t15-,16-,18+/m0/s1.
What are the key properties of 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one?
3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one has a molecular weight of 335.45 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 118780233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).