2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

C18H29N3O4 — CID 118773785

IUPAC2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1nc(C)c(C)n1C)CC2
InChIInChI=1S/C18H29N3O4/c1-12-13(2)20(3)16(19-12)10-21-8-7-18(24-4)6-5-14(9-15(18)21)25-11-17(22)23/h14-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+,18-/m1/s1
InChIKeyJCBHDKOHHKOJRF-RVKKMQEKSA-N
MW351.45 g/mol
LogP1.65
Rot. Bonds6

About 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (PubChem CID 118773785) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID118773785
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1nc(C)c(C)n1C)CC2
InChIInChI=1S/C18H29N3O4/c1-12-13(2)20(3)16(19-12)10-21-8-7-18(24-4)6-5-14(9-15(18)21)25-11-17(22)23/h14-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+,18-/m1/s1
InChIKeyJCBHDKOHHKOJRF-RVKKMQEKSA-N
XLogP1.65
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (CID 118773785) is 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is CO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1nc(C)c(C)n1C)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The InChIKey is JCBHDKOHHKOJRF-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12-13(2)20(3)16(19-12)10-21-8-7-18(24-4)6-5-14(9-15(18)21)25-11-17(22)23/h14-15H,5-11H2,1-4H3,(H,22,23)/t14-,15+,18-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 118773785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).