methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate

C23H23N3O3S — CID 4878259

IUPACmethyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S/c1-29-23(28)19(13-15-14-24-17-8-3-2-7-16(15)17)25-21(27)11-6-12-22-26-18-9-4-5-10-20(18)30-22/h2-5,7-10,14,19,24H,6,11-13H2,1H3,(H,25,27)
InChIKeyGIYQNPDIORJDDR-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 4878259) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID4878259
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S/c1-29-23(28)19(13-15-14-24-17-8-3-2-7-16(15)17)25-21(27)11-6-12-22-26-18-9-4-5-10-20(18)30-22/h2-5,7-10,14,19,24H,6,11-13H2,1H3,(H,25,27)
InChIKeyGIYQNPDIORJDDR-UHFFFAOYSA-N
XLogP4.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325923
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
CID 55941161
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate (CID 4878259) is methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is GIYQNPDIORJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-23(28)19(13-15-14-24-17-8-3-2-7-16(15)17)25-21(27)11-6-12-22-26-18-9-4-5-10-20(18)30-22/h2-5,7-10,14,19,24H,6,11-13H2,1H3,(H,25,27).
What are the key properties of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 421.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4878259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).