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

C22H29N3O2S — CID 25195829

IUPACethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(C)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C22H29N3O2S/c1-3-27-20(26)9-8-17-13-28-22(24-17)19-12-15-10-14(2)11-18(21(15)25-19)23-16-6-4-5-7-16/h10-12,16-17,23,25H,3-9,13H2,1-2H3/t17-/m1/s1
InChIKeyRTLMTHJCAPGORR-QGZVFWFLSA-N
MW399.56 g/mol
LogP5.04
Rot. Bonds7

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

ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (PubChem CID 25195829) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
PubChem CID25195829
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(C)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C22H29N3O2S/c1-3-27-20(26)9-8-17-13-28-22(24-17)19-12-15-10-14(2)11-18(21(15)25-19)23-16-6-4-5-7-16/h10-12,16-17,23,25H,3-9,13H2,1-2H3/t17-/m1/s1
InChIKeyRTLMTHJCAPGORR-QGZVFWFLSA-N
XLogP5.04
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (CID 25195829) is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is CCOC(=O)CC[C@@H]1CSC(c2cc3cc(C)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The InChIKey is RTLMTHJCAPGORR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-27-20(26)9-8-17-13-28-22(24-17)19-12-15-10-14(2)11-18(21(15)25-19)23-16-6-4-5-7-16/h10-12,16-17,23,25H,3-9,13H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate has a molecular weight of 399.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 25195829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).