(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid

C17H17ClN2O4 — CID 154795864

IUPAC(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(cc4ccc(Cl)cc43)C2)O1
InChIInChI=1S/C17H17ClN2O4/c18-11-2-1-10-7-12-9-19(5-6-20(12)13(10)8-11)16(21)14-3-4-15(24-14)17(22)23/h1-2,7-8,14-15H,3-6,9H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyTWBWAOCYYFEHRH-CABCVRRESA-N
MW348.79 g/mol
LogP2.27
Rot. Bonds2

About (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid

(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid (PubChem CID 154795864) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid
PubChem CID154795864
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(cc4ccc(Cl)cc43)C2)O1
InChIInChI=1S/C17H17ClN2O4/c18-11-2-1-10-7-12-9-19(5-6-20(12)13(10)8-11)16(21)14-3-4-15(24-14)17(22)23/h1-2,7-8,14-15H,3-6,9H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyTWBWAOCYYFEHRH-CABCVRRESA-N
XLogP2.27
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
CID 164636885
5-[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 166935683
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)ethanone
CID 110646911
7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-1-carboxylic acid
CID 105497079
5-[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 154863979
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432
5-(morpholine-4-carbonyl)oxolane-2-carboxylic acid
CID 102687423
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
CID 102945101
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943
5-(3-methylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688295
(2R,5S)-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]oxolane-2-carboxylic acid
CID 107214293
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid (CID 154795864) is (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(cc4ccc(Cl)cc43)C2)O1.
What is the InChIKey of (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid?
The InChIKey is TWBWAOCYYFEHRH-CABCVRRESA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-11-2-1-10-7-12-9-19(5-6-20(12)13(10)8-11)16(21)14-3-4-15(24-14)17(22)23/h1-2,7-8,14-15H,3-6,9H2,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid?
(2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 154795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).