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

C19H22BrN3O2S — CID 25195934

IUPAC3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22BrN3O2S/c20-12-7-11-8-16(19-22-14(10-26-19)5-6-17(24)25)23-18(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1
InChIKeyUPTMPOOMRXKLLP-CQSZACIVSA-N
MW436.38 g/mol
LogP5.01
Rot. Bonds6

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

3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (PubChem CID 25195934) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
PubChem CID25195934
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22BrN3O2S/c20-12-7-11-8-16(19-22-14(10-26-19)5-6-17(24)25)23-18(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1
InChIKeyUPTMPOOMRXKLLP-CQSZACIVSA-N
XLogP5.01
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (CID 25195934) is 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is O=C(O)CC[C@@H]1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is UPTMPOOMRXKLLP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c20-12-7-11-8-16(19-22-14(10-26-19)5-6-17(24)25)23-18(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1.
What are the key properties of 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 436.38 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 25195934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).