[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone

C23H21N5O2S — CID 164628013

IUPAC[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4nccnc4c3)cccc21
InChIInChI=1S/C23H21N5O2S/c29-11-9-24-13-16-14-27-22(31-16)23(30)28-10-6-18-17(2-1-3-21(18)28)15-4-5-19-20(12-15)26-8-7-25-19/h1-5,7-8,12,14,24,29H,6,9-11,13H2
InChIKeyUBULMGHHVFZNIA-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.04
Rot. Bonds6

About [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone

[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone (PubChem CID 164628013) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
PubChem CID164628013
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4nccnc4c3)cccc21
InChIInChI=1S/C23H21N5O2S/c29-11-9-24-13-16-14-27-22(31-16)23(30)28-10-6-18-17(2-1-3-21(18)28)15-4-5-19-20(12-15)26-8-7-25-19/h1-5,7-8,12,14,24,29H,6,9-11,13H2
InChIKeyUBULMGHHVFZNIA-UHFFFAOYSA-N
XLogP3.04
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethyl]methanesulfonamide
CID 164625393
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1-methylindazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164628186
[5-(hydroxymethyl)-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 168875760
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
CID 162674486
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
CID 175460771
2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
CID 175219052
N-[2-[[2-methyl-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethyl]acetamide
CID 162676079
2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
CID 175168661
(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone
CID 175897041
2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethanol
CID 60982756

Frequently Asked Questions

What is the IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone (CID 164628013) is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone is O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4nccnc4c3)cccc21.
What is the InChIKey of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is UBULMGHHVFZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-11-9-24-13-16-14-27-22(31-16)23(30)28-10-6-18-17(2-1-3-21(18)28)15-4-5-19-20(12-15)26-8-7-25-19/h1-5,7-8,12,14,24,29H,6,9-11,13H2.
What are the key properties of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone?
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 431.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 164628013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).