(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H21ClN2O3 — CID 125143999

IUPAC(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H21ClN2O3/c20-14-6-3-5-13(8-14)18-21-15(11-25-18)10-22-16-7-2-1-4-12(16)9-17(22)19(23)24/h3,5-6,8,11-12,16-17H,1-2,4,7,9-10H2,(H,23,24)/t12-,16+,17+/m1/s1
InChIKeyILRKFXWPINEABT-DQYPLSBCSA-N
MW360.84 g/mol
LogP4.21
Rot. Bonds4

About (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125143999) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125143999
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H21ClN2O3/c20-14-6-3-5-13(8-14)18-21-15(11-25-18)10-22-16-7-2-1-4-12(16)9-17(22)19(23)24/h3,5-6,8,11-12,16-17H,1-2,4,7,9-10H2,(H,23,24)/t12-,16+,17+/m1/s1
InChIKeyILRKFXWPINEABT-DQYPLSBCSA-N
XLogP4.21
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143922
(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148100
N-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 65288193
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79270207
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
CID 62060574
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-4-amine
CID 119923250
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041216
N-(2-aminoethyl)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 119916782

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125143999) is (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1coc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ILRKFXWPINEABT-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-14-6-3-5-13(8-14)18-21-15(11-25-18)10-22-16-7-2-1-4-12(16)9-17(22)19(23)24/h3,5-6,8,11-12,16-17H,1-2,4,7,9-10H2,(H,23,24)/t12-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 360.84 g/mol, XLogP of 4.21, 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-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125143999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).