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

C21H21N3O2S — CID 164608948

IUPAC[2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C21H21N3O2S/c25-12-10-22-14-20-23-13-19(27-20)21(26)24-11-9-17-16(7-4-8-18(17)24)15-5-2-1-3-6-15/h1-8,13,22,25H,9-12,14H2
InChIKeyCNDDPGMJKMSXAY-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.09
Rot. Bonds6

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

[2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 164608948) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
PubChem CID164608948
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name[2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C21H21N3O2S/c25-12-10-22-14-20-23-13-19(27-20)21(26)24-11-9-17-16(7-4-8-18(17)24)15-5-2-1-3-6-15/h1-8,13,22,25H,9-12,14H2
InChIKeyCNDDPGMJKMSXAY-UHFFFAOYSA-N
XLogP3.09
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (CID 164608948) is [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is O=C(c1cnc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21.
What is the InChIKey of [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is CNDDPGMJKMSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-12-10-22-14-20-23-13-19(27-20)21(26)24-11-9-17-16(7-4-8-18(17)24)15-5-2-1-3-6-15/h1-8,13,22,25H,9-12,14H2.
What are the key properties of [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
[2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 379.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 164608948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).