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

C17H27N3O4 — CID 118794536

IUPAC2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyrazol-1-ylpropyl)-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(CCCn1cccn1)CC2
InChIInChI=1S/C17H27N3O4/c1-23-17-5-4-14(24-13-16(21)22)12-15(17)19(11-6-17)8-3-10-20-9-2-7-18-20/h2,7,9,14-15H,3-6,8,10-13H2,1H3,(H,21,22)/t14-,15+,17-/m1/s1
InChIKeySURDBXMWLAEGEY-HLLBOEOZSA-N
MW337.42 g/mol
LogP1.39
Rot. Bonds8

About 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

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 (PubChem CID 118794536) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyrazol-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID118794536
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyrazol-1-ylpropyl)-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(CCCn1cccn1)CC2
InChIInChI=1S/C17H27N3O4/c1-23-17-5-4-14(24-13-16(21)22)12-15(17)19(11-6-17)8-3-10-20-9-2-7-18-20/h2,7,9,14-15H,3-6,8,10-13H2,1H3,(H,21,22)/t14-,15+,17-/m1/s1
InChIKeySURDBXMWLAEGEY-HLLBOEOZSA-N
XLogP1.39
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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
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
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 156608996
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 118794106
1-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methyl-2-phenylpropan-1-one
CID 119070784
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-phenoxyethanone
CID 119065202
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(CCCn1cccn1)CC2.
What is the InChIKey of 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?
The InChIKey is SURDBXMWLAEGEY-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-23-17-5-4-14(24-13-16(21)22)12-15(17)19(11-6-17)8-3-10-20-9-2-7-18-20/h2,7,9,14-15H,3-6,8,10-13H2,1H3,(H,21,22)/t14-,15+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 337.42 g/mol, XLogP of 1.39, 8 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-(3-pyrazol-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 118794536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).