(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H25NO3 — CID 125143929

IUPAC(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccc(OCCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-13-5-4-7-15(11-13)22-10-9-19-16-8-3-2-6-14(16)12-17(19)18(20)21/h4-5,7,11,14,16-17H,2-3,6,8-10,12H2,1H3,(H,20,21)/t14-,16-,17+/m1/s1
InChIKeyCWGOMPYMWZMNFD-OIISXLGYSA-N
MW303.40 g/mol
LogP3.09
Rot. Bonds5

About (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125143929) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125143929
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccc(OCCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-13-5-4-7-15(11-13)22-10-9-19-16-8-3-2-6-14(16)12-17(19)18(20)21/h4-5,7,11,14,16-17H,2-3,6,8-10,12H2,1H3,(H,20,21)/t14-,16-,17+/m1/s1
InChIKeyCWGOMPYMWZMNFD-OIISXLGYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148825
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169213
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712519
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125143929) is (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cccc(OCCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CWGOMPYMWZMNFD-OIISXLGYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-5-4-7-15(11-13)22-10-9-19-16-8-3-2-6-14(16)12-17(19)18(20)21/h4-5,7,11,14,16-17H,2-3,6,8-10,12H2,1H3,(H,20,21)/t14-,16-,17+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125143929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).