(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C16H14N2O5 — CID 135088902

IUPAC(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1cccc2cc[nH]c12)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H14N2O5/c19-12(10-3-1-2-9-4-5-17-11(9)10)18-7-15(13(20)21)6-16(15,8-18)14(22)23/h1-5,17H,6-8H2,(H,20,21)(H,22,23)/t15-,16+
InChIKeyWXADZKRKWMRVDV-IYBDPMFKSA-N
MW314.30 g/mol
LogP1.17
Rot. Bonds3

About (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135088902) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135088902
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1cccc2cc[nH]c12)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H14N2O5/c19-12(10-3-1-2-9-4-5-17-11(9)10)18-7-15(13(20)21)6-16(15,8-18)14(22)23/h1-5,17H,6-8H2,(H,20,21)(H,22,23)/t15-,16+
InChIKeyWXADZKRKWMRVDV-IYBDPMFKSA-N
XLogP1.17
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid with MolForge

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Related Compounds

3-amino-1-(1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323154
(3,4-dihydroxypyrrolidin-1-yl)-(1H-indol-7-yl)methanone
CID 106671264
1-(1H-indole-7-carbonyl)piperidin-4-one
CID 112531297
3,9-diazabicyclo[4.2.1]nonan-3-yl(1H-indol-7-yl)methanone
CID 115313973
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
1-(1H-indole-7-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594600
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
[2-(hydroxymethyl)morpholin-4-yl]-(1H-indol-7-yl)methanone
CID 81208687
1H-indol-7-yl-(2-methylthiomorpholin-4-yl)methanone
CID 113244798
(4-amino-3-methylpiperidin-1-yl)-(1H-indol-7-yl)methanone
CID 79879645
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 84584768
methyl 1-(1H-indole-7-carbonyl)pyrrolidine-3-carboxylate
CID 79035876

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135088902) is (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(c1cccc2cc[nH]c12)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is WXADZKRKWMRVDV-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-12(10-3-1-2-9-4-5-17-11(9)10)18-7-15(13(20)21)6-16(15,8-18)14(22)23/h1-5,17H,6-8H2,(H,20,21)(H,22,23)/t15-,16+.
What are the key properties of (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135088902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).