2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide

C22H32N2O3 — CID 119065281

IUPAC2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C22H32N2O3/c1-26-22-10-9-19(27-16-18-7-8-18)13-20(22)24(12-11-22)15-21(25)23-14-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3,(H,23,25)/t19-,20+,22-/m1/s1
InChIKeyXTFLLERMMXHKLL-RZUBCFFCSA-N
MW372.51 g/mol
LogP2.74
Rot. Bonds8

About 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide

2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide (PubChem CID 119065281) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
PubChem CID119065281
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C22H32N2O3/c1-26-22-10-9-19(27-16-18-7-8-18)13-20(22)24(12-11-22)15-21(25)23-14-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3,(H,23,25)/t19-,20+,22-/m1/s1
InChIKeyXTFLLERMMXHKLL-RZUBCFFCSA-N
XLogP2.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide (CID 119065281) is 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(CC(=O)NCc1ccccc1)CC2.
What is the InChIKey of 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide?
The InChIKey is XTFLLERMMXHKLL-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-26-22-10-9-19(27-16-18-7-8-18)13-20(22)24(12-11-22)15-21(25)23-14-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3,(H,23,25)/t19-,20+,22-/m1/s1.
What are the key properties of 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide?
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide has a molecular weight of 372.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide is sourced from PubChem (CID 119065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).