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

C18H20BrN3O2S — CID 66974222

IUPAC2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)CC1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C18H20BrN3O2S/c19-11-5-10-6-15(18-21-13(9-25-18)8-16(23)24)22-17(10)14(7-11)20-12-3-1-2-4-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24)
InChIKeyBEUNTKQGUNXHAO-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.62
Rot. Bonds5

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

2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 66974222) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID66974222
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC Name2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)CC1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C18H20BrN3O2S/c19-11-5-10-6-15(18-21-13(9-25-18)8-16(23)24)22-17(10)14(7-11)20-12-3-1-2-4-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24)
InChIKeyBEUNTKQGUNXHAO-UHFFFAOYSA-N
XLogP4.62
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195934
2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol
CID 66974275
2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 68635118
ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 25197049
2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196479
2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196363
3-[(4R)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195935
2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196360
1-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 91301537
[2-[2-[5-methyl-7-(oxolan-3-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclobutylamino)-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 91333332
N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
CID 59542947
3-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propyl 3-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
CID 90872827

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 66974222) is 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)CC1CSC(c2cc3cc(Br)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BEUNTKQGUNXHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c19-11-5-10-6-15(18-21-13(9-25-18)8-16(23)24)22-17(10)14(7-11)20-12-3-1-2-4-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24).
What are the key properties of 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 422.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 66974222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).