3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid

C20H25N3O2S — CID 25195830

IUPAC3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCC(=O)O)CS3)cc2c1
InChIInChI=1S/C20H25N3O2S/c1-12-8-13-10-17(20-22-15(11-26-20)6-7-18(24)25)23-19(13)16(9-12)21-14-4-2-3-5-14/h8-10,14-15,21,23H,2-7,11H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyKOBDFYZKXUWLRZ-OAHLLOKOSA-N
MW371.51 g/mol
LogP4.56
Rot. Bonds6

About 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid

3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (PubChem CID 25195830) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
PubChem CID25195830
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCC(=O)O)CS3)cc2c1
InChIInChI=1S/C20H25N3O2S/c1-12-8-13-10-17(20-22-15(11-26-20)6-7-18(24)25)23-19(13)16(9-12)21-14-4-2-3-5-14/h8-10,14-15,21,23H,2-7,11H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyKOBDFYZKXUWLRZ-OAHLLOKOSA-N
XLogP4.56
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (CID 25195830) is 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is Cc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCC(=O)O)CS3)cc2c1.
What is the InChIKey of 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is KOBDFYZKXUWLRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12-8-13-10-17(20-22-15(11-26-20)6-7-18(24)25)23-19(13)16(9-12)21-14-4-2-3-5-14/h8-10,14-15,21,23H,2-7,11H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 371.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 25195830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).