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

C18H26N2O4S — CID 122562878

IUPACN-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccsc3)[C@H]2C1
InChIInChI=1S/C18H26N2O4S/c1-23-11-16(21)19-14-3-5-18(24-2)6-7-20(15(18)10-14)17(22)9-13-4-8-25-12-13/h4,8,12,14-15H,3,5-7,9-11H2,1-2H3,(H,19,21)/t14-,15+,18-/m1/s1
InChIKeyYXPUOFJZWOFADJ-RVKKMQEKSA-N
MW366.48 g/mol
LogP1.59
Rot. Bonds6

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

N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide (PubChem CID 122562878) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide
PubChem CID122562878
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccsc3)[C@H]2C1
InChIInChI=1S/C18H26N2O4S/c1-23-11-16(21)19-14-3-5-18(24-2)6-7-20(15(18)10-14)17(22)9-13-4-8-25-12-13/h4,8,12,14-15H,3,5-7,9-11H2,1-2H3,(H,19,21)/t14-,15+,18-/m1/s1
InChIKeyYXPUOFJZWOFADJ-RVKKMQEKSA-N
XLogP1.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide (CID 122562878) is N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccsc3)[C@H]2C1.
What is the InChIKey of N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide?
The InChIKey is YXPUOFJZWOFADJ-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-23-11-16(21)19-14-3-5-18(24-2)6-7-20(15(18)10-14)17(22)9-13-4-8-25-12-13/h4,8,12,14-15H,3,5-7,9-11H2,1-2H3,(H,19,21)/t14-,15+,18-/m1/s1.
What are the key properties of N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide?
N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide has a molecular weight of 366.48 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6R,7aS)-3a-methoxy-1-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-methoxyacetamide is sourced from PubChem (CID 122562878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).