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

C23H22N4O2S — CID 164626202

IUPAC[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3cccc4[nH]ccc34)cccc21
InChIInChI=1S/C23H22N4O2S/c28-12-10-24-13-15-14-26-22(30-15)23(29)27-11-8-19-17(4-2-6-21(19)27)16-3-1-5-20-18(16)7-9-25-20/h1-7,9,14,24-25,28H,8,10-13H2
InChIKeyDYTYXLTZPUZRTJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.58
Rot. Bonds6

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

[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone (PubChem CID 164626202) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
PubChem CID164626202
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3cccc4[nH]ccc34)cccc21
InChIInChI=1S/C23H22N4O2S/c28-12-10-24-13-15-14-26-22(30-15)23(29)27-11-8-19-17(4-2-6-21(19)27)16-3-1-5-20-18(16)7-9-25-20/h1-7,9,14,24-25,28H,8,10-13H2
InChIKeyDYTYXLTZPUZRTJ-UHFFFAOYSA-N
XLogP3.58
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone (CID 164626202) is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone is O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3cccc4[nH]ccc34)cccc21.
What is the InChIKey of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone?
The InChIKey is DYTYXLTZPUZRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-12-10-24-13-15-14-26-22(30-15)23(29)27-11-8-19-17(4-2-6-21(19)27)16-3-1-5-20-18(16)7-9-25-20/h1-7,9,14,24-25,28H,8,10-13H2.
What are the key properties of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone?
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone has a molecular weight of 418.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 164626202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).