(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H22N2O5 — CID 125152693

IUPAC(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)COc1cccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c19-16(21)10-25-13-6-3-5-12(8-13)17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-15H,1-2,4,7,9-10H2,(H2,19,21)(H,23,24)/t11-,14-,15+/m1/s1
InChIKeyPYMUTIDNXBFOGA-DFBGVHRSSA-N
MW346.38 g/mol
LogP1.41
Rot. Bonds5

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

(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152693) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152693
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)COc1cccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c19-16(21)10-25-13-6-3-5-12(8-13)17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-15H,1-2,4,7,9-10H2,(H2,19,21)(H,23,24)/t11-,14-,15+/m1/s1
InChIKeyPYMUTIDNXBFOGA-DFBGVHRSSA-N
XLogP1.41
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513103
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169213
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169078
(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 95756993
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149884
1-(3,4,5-triethoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771730
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152693) is (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(=O)COc1cccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PYMUTIDNXBFOGA-DFBGVHRSSA-N. The full InChI is InChI=1S/C18H22N2O5/c19-16(21)10-25-13-6-3-5-12(8-13)17(22)20-14-7-2-1-4-11(14)9-15(20)18(23)24/h3,5-6,8,11,14-15H,1-2,4,7,9-10H2,(H2,19,21)(H,23,24)/t11-,14-,15+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).