1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

C18H18N2O2S — CID 58217471

IUPAC1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)c1cn(CC2CC2)c2cc(CO)ccc12
InChIInChI=1S/C18H18N2O2S/c21-11-13-3-4-14-15(17(22)8-18-19-5-6-23-18)10-20(16(14)7-13)9-12-1-2-12/h3-7,10,12,21H,1-2,8-9,11H2
InChIKeySFNHBKOVLMIAHX-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.43
Rot. Bonds6

About 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 58217471) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID58217471
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)c1cn(CC2CC2)c2cc(CO)ccc12
InChIInChI=1S/C18H18N2O2S/c21-11-13-3-4-14-15(17(22)8-18-19-5-6-23-18)10-20(16(14)7-13)9-12-1-2-12/h3-7,10,12,21H,1-2,8-9,11H2
InChIKeySFNHBKOVLMIAHX-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162655329
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995
1-Ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162671212
5-[3-(4-Methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
CID 177381266
Thiazolo[3,2-a]indole-9-carboxylic acid
CID 19599418
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic Acid
CID 11633054
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic Acid
CID 11690193
1-[6-Fluoro-1-(oxolan-3-ylmethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217432

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 58217471) is 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is O=C(Cc1nccs1)c1cn(CC2CC2)c2cc(CO)ccc12.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is SFNHBKOVLMIAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-11-13-3-4-14-15(17(22)8-18-19-5-6-23-18)10-20(16(14)7-13)9-12-1-2-12/h3-7,10,12,21H,1-2,8-9,11H2.
What are the key properties of 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-6-(hydroxymethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58217471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).