5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid

C17H19N3O4S — CID 162644108

IUPAC5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN(CO)CO)cs3)ccc21
InChIInChI=1S/C17H19N3O4S/c1-2-20-7-14(17(23)24)13-5-11(3-4-15(13)20)16-18-12(8-25-16)6-19(9-21)10-22/h3-5,7-8,21-22H,2,6,9-10H2,1H3,(H,23,24)
InChIKeyAYRCWEGFICRDAR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.18
Rot. Bonds7

About 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid

5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid (PubChem CID 162644108) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
PubChem CID162644108
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN(CO)CO)cs3)ccc21
InChIInChI=1S/C17H19N3O4S/c1-2-20-7-14(17(23)24)13-5-11(3-4-15(13)20)16-18-12(8-25-16)6-19(9-21)10-22/h3-5,7-8,21-22H,2,6,9-10H2,1H3,(H,23,24)
InChIKeyAYRCWEGFICRDAR-UHFFFAOYSA-N
XLogP2.18
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid?
The IUPAC name of 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid (CID 162644108) is 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3nc(CN(CO)CO)cs3)ccc21.
What is the InChIKey of 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid?
The InChIKey is AYRCWEGFICRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-20-7-14(17(23)24)13-5-11(3-4-15(13)20)16-18-12(8-25-16)6-19(9-21)10-22/h3-5,7-8,21-22H,2,6,9-10H2,1H3,(H,23,24).
What are the key properties of 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid?
5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 162644108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).