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

C16H25N3O4 — CID 118783524

IUPAC2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-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(CCn1ccnc1)CC2
InChIInChI=1S/C16H25N3O4/c1-22-16-3-2-13(23-11-15(20)21)10-14(16)19(6-4-16)9-8-18-7-5-17-12-18/h5,7,12-14H,2-4,6,8-11H2,1H3,(H,20,21)/t13-,14+,16-/m1/s1
InChIKeyLXVPJLXFCYSRSY-IJEWVQPXSA-N
MW323.39 g/mol
LogP1.00
Rot. Bonds7

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

2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (PubChem CID 118783524) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID118783524
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-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(CCn1ccnc1)CC2
InChIInChI=1S/C16H25N3O4/c1-22-16-3-2-13(23-11-15(20)21)10-14(16)19(6-4-16)9-8-18-7-5-17-12-18/h5,7,12-14H,2-4,6,8-11H2,1H3,(H,20,21)/t13-,14+,16-/m1/s1
InChIKeyLXVPJLXFCYSRSY-IJEWVQPXSA-N
XLogP1.00
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyrazol-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118794536
2-[[(3aR,6R,7aS)-3a-methoxy-1-(pyridine-4-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118775845
2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118796044
2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 119068966
2-[[(3aR,6S,7aS)-3a-methoxy-1-(2-oxo-1H-pyridine-3-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118782077
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119066775
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
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118790743
methyl 1-(2-imidazol-1-ylethyl)piperidine-2-carboxylate
CID 115536883
(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118781216
3-ethyl-9-(2-imidazol-1-ylethoxy)-3-azaspiro[5.5]undecane
CID 70846828
6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
CID 119072532

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (CID 118783524) is 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-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(CCn1ccnc1)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The InChIKey is LXVPJLXFCYSRSY-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-22-16-3-2-13(23-11-15(20)21)10-14(16)19(6-4-16)9-8-18-7-5-17-12-18/h5,7,12-14H,2-4,6,8-11H2,1H3,(H,20,21)/t13-,14+,16-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 118783524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).