1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid

C21H26N4O3S — CID 162655329

IUPAC1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIInChI=1S/C21H26N4O3S/c1-2-25-13-18(21(27)28)17-11-15(3-4-19(17)25)20-22-16(14-29-20)12-24-7-5-23(6-8-24)9-10-26/h3-4,11,13-14,26H,2,5-10,12H2,1H3,(H,27,28)
InChIKeyCWNRBNMZAVHSBR-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.59
Rot. Bonds7

About 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid

1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (PubChem CID 162655329) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
PubChem CID162655329
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIInChI=1S/C21H26N4O3S/c1-2-25-13-18(21(27)28)17-11-15(3-4-19(17)25)20-22-16(14-29-20)12-24-7-5-23(6-8-24)9-10-26/h3-4,11,13-14,26H,2,5-10,12H2,1H3,(H,27,28)
InChIKeyCWNRBNMZAVHSBR-UHFFFAOYSA-N
XLogP2.59
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid with MolForge

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Related Compounds

2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-[3-Cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68757289
1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
1-Ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162658959
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972
5-[4-[[Bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
CID 162644108
1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162650211
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (CID 162655329) is 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21.
What is the InChIKey of 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The InChIKey is CWNRBNMZAVHSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-2-25-13-18(21(27)28)17-11-15(3-4-19(17)25)20-22-16(14-29-20)12-24-7-5-23(6-8-24)9-10-26/h3-4,11,13-14,26H,2,5-10,12H2,1H3,(H,27,28).
What are the key properties of 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is sourced from PubChem (CID 162655329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).