(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid

C14H13N3O3S — CID 66376509

IUPAC(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCc1nc(C(=O)N2c3ccccc3C[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H13N3O3S/c15-6-12-16-9(7-21-12)13(18)17-10-4-2-1-3-8(10)5-11(17)14(19)20/h1-4,7,11H,5-6,15H2,(H,19,20)/t11-/m0/s1
InChIKeyZBSSUXXRCSEGDT-NSHDSACASA-N
MW303.34 g/mol
LogP1.26
Rot. Bonds3

About (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 66376509) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID66376509
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESNCc1nc(C(=O)N2c3ccccc3C[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H13N3O3S/c15-6-12-16-9(7-21-12)13(18)17-10-4-2-1-3-8(10)5-11(17)14(19)20/h1-4,7,11H,5-6,15H2,(H,19,20)/t11-/m0/s1
InChIKeyZBSSUXXRCSEGDT-NSHDSACASA-N
XLogP1.26
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 124515126
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 66381388
1-(1,3-thiazole-4-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 55145615
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 112728200
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66378244
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 66380814
1-(3-chloro-4-methylthiophene-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 103399961
3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 66380813
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 66376509) is (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid is NCc1nc(C(=O)N2c3ccccc3C[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ZBSSUXXRCSEGDT-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O3S/c15-6-12-16-9(7-21-12)13(18)17-10-4-2-1-3-8(10)5-11(17)14(19)20/h1-4,7,11H,5-6,15H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 66376509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).