(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22N2O4 — CID 124683824

IUPAC(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C17H22N2O4/c1-2-23-15-8-7-12(10-18-15)16(20)19-13-6-4-3-5-11(13)9-14(19)17(21)22/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,21,22)/t11-,13+,14+/m1/s1
InChIKeyNWUNSLHTLBUMDZ-XBFCOCLRSA-N
MW318.37 g/mol
LogP2.34
Rot. Bonds4

About (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124683824) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124683824
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C17H22N2O4/c1-2-23-15-8-7-12(10-18-15)16(20)19-13-6-4-3-5-11(13)9-14(19)17(21)22/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,21,22)/t11-,13+,14+/m1/s1
InChIKeyNWUNSLHTLBUMDZ-XBFCOCLRSA-N
XLogP2.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine
CID 153835401
Sortilin antagonist 1
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[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2332627
(S)-2-[(1-Methyl-5-oxo-2-pyridin-3-yl-pyrrolidine-3-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 12042482
[(2S)-1-methylpyrrolidin-2-yl]methyl 6-phenylmethoxypyridine-3-carboxylate
CID 73350433
(2S,5R)-1-(3-fluoro-4-(6-methoxypyridin-3-yl)benzoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67257346
(2S,5R)-5-(2-fluorophenyl)-1-(4-(2-methoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257832
5-[2-(3-Hydroxypropoxy)-3-pyridinyl]-1-[4-(5-methylfuran-2-yl)phenyl]-4-(2-methylpropanoyl)pyrrolidine-2,3-dione
CID 91808591
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54679911
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-ethoxypyridine-3-carboxylate
CID 2395269
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4643420
(S)-3-(4-Pentyloxy-phenyl)-2-[(pyridine-3-carbonyl)-amino]-propionic acid
CID 44376733

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124683824) is (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1.
What is the InChIKey of (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NWUNSLHTLBUMDZ-XBFCOCLRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-23-15-8-7-12(10-18-15)16(20)19-13-6-4-3-5-11(13)9-14(19)17(21)22/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,21,22)/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124683824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).