(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid

C14H13BrN2O4 — CID 125118741

IUPAC(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2c[nH]c3cccc(Br)c23)CCO1
InChIInChI=1S/C14H13BrN2O4/c15-9-2-1-3-10-12(9)8(6-16-10)13(18)17-4-5-21-11(7-17)14(19)20/h1-3,6,11,16H,4-5,7H2,(H,19,20)/t11-/m0/s1
InChIKeyVYOYNXOJWWRXTR-NSHDSACASA-N
MW353.17 g/mol
LogP1.86
Rot. Bonds2

About (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid

(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid (PubChem CID 125118741) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid
PubChem CID125118741
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2c[nH]c3cccc(Br)c23)CCO1
InChIInChI=1S/C14H13BrN2O4/c15-9-2-1-3-10-12(9)8(6-16-10)13(18)17-4-5-21-11(7-17)14(19)20/h1-3,6,11,16H,4-5,7H2,(H,19,20)/t11-/m0/s1
InChIKeyVYOYNXOJWWRXTR-NSHDSACASA-N
XLogP1.86
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[2-(4-methyl-1H-indol-3-yl)acetyl]morpholine-2-carboxylic acid
CID 124697408
4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683
4-(3-bromo-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 119239332
(2S)-4-(3-bromofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 124610786
(2S)-4-(2-pyrazol-1-ylpyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 125153617
(2R)-4-[2-(thiophene-2-carbonyl)benzoyl]morpholine-2-carboxylic acid
CID 125152797
(2S)-4-[2-(2-phenylethyl)benzoyl]morpholine-2-carboxylic acid
CID 125153634
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119238830
(2R)-4-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124610763
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid (CID 125118741) is (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2c[nH]c3cccc(Br)c23)CCO1.
What is the InChIKey of (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is VYOYNXOJWWRXTR-NSHDSACASA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-9-2-1-3-10-12(9)8(6-16-10)13(18)17-4-5-21-11(7-17)14(19)20/h1-3,6,11,16H,4-5,7H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid?
(2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 353.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromo-1H-indole-3-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 125118741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).