1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid

C23H22N2O3S — CID 22627524

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
SMILESCCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-4-17-21(22(26)13(2)3)15-10-9-14(23(27)28)11-18(15)25(17)12-20-24-16-7-5-6-8-19(16)29-20/h5-11,13H,4,12H2,1-3H3,(H,27,28)
InChIKeyDRHBDFZWCPRFCX-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.40
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid (PubChem CID 22627524) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
PubChem CID22627524
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
SMILESCCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-4-17-21(22(26)13(2)3)15-10-9-14(23(27)28)11-18(15)25(17)12-20-24-16-7-5-6-8-19(16)29-20/h5-11,13H,4,12H2,1-3H3,(H,27,28)
InChIKeyDRHBDFZWCPRFCX-UHFFFAOYSA-N
XLogP5.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 138045718
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
CID 104631356
3-(2-methylpropanoyl)-2-propyl-1-(pyridin-2-ylmethyl)indole-6-carboxamide
CID 22627245
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105747
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585062
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid (CID 22627524) is 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid is CCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid?
The InChIKey is DRHBDFZWCPRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-17-21(22(26)13(2)3)15-10-9-14(23(27)28)11-18(15)25(17)12-20-24-16-7-5-6-8-19(16)29-20/h5-11,13H,4,12H2,1-3H3,(H,27,28).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid is sourced from PubChem (CID 22627524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).