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

C17H26ClN3O4 — CID 119070278

IUPAC2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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(Cc1c(C)nn(C)c1Cl)CC2
InChIInChI=1S/C17H26ClN3O4/c1-11-13(16(18)20(2)19-11)9-21-7-6-17(24-3)5-4-12(8-14(17)21)25-10-15(22)23/h12,14H,4-10H2,1-3H3,(H,22,23)/t12-,14+,17-/m1/s1
InChIKeyICZLONKVYCZLPX-HACGYAERSA-N
MW371.87 g/mol
LogP2.00
Rot. Bonds6

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

2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (PubChem CID 119070278) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID119070278
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Name2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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(Cc1c(C)nn(C)c1Cl)CC2
InChIInChI=1S/C17H26ClN3O4/c1-11-13(16(18)20(2)19-11)9-21-7-6-17(24-3)5-4-12(8-14(17)21)25-10-15(22)23/h12,14H,4-10H2,1-3H3,(H,22,23)/t12-,14+,17-/m1/s1
InChIKeyICZLONKVYCZLPX-HACGYAERSA-N
XLogP2.00
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118773785
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)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118783524
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)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119071831
(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073324
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744710
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905513
[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128980021
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
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,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (CID 119070278) is 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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(Cc1c(C)nn(C)c1Cl)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The InChIKey is ICZLONKVYCZLPX-HACGYAERSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-11-13(16(18)20(2)19-11)9-21-7-6-17(24-3)5-4-12(8-14(17)21)25-10-15(22)23/h12,14H,4-10H2,1-3H3,(H,22,23)/t12-,14+,17-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid has a molecular weight of 371.87 g/mol, XLogP of 2.00, 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)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 119070278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).