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

C19H22ClN3O2S — CID 25196144

IUPACmethyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22ClN3O2S/c1-25-17(24)9-14-10-26-19(22-14)16-7-11-6-12(20)8-15(18(11)23-16)21-13-4-2-3-5-13/h6-8,13-14,21,23H,2-5,9-10H2,1H3/t14-/m1/s1
InChIKeyHNJNNAPYEODGCI-CQSZACIVSA-N
MW391.92 g/mol
LogP4.60
Rot. Bonds5

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

methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 25196144) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID25196144
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Namemethyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22ClN3O2S/c1-25-17(24)9-14-10-26-19(22-14)16-7-11-6-12(20)8-15(18(11)23-16)21-13-4-2-3-5-13/h6-8,13-14,21,23H,2-5,9-10H2,1H3/t14-/m1/s1
InChIKeyHNJNNAPYEODGCI-CQSZACIVSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 25196144) is methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is COC(=O)C[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is HNJNNAPYEODGCI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-25-17(24)9-14-10-26-19(22-14)16-7-11-6-12(20)8-15(18(11)23-16)21-13-4-2-3-5-13/h6-8,13-14,21,23H,2-5,9-10H2,1H3/t14-/m1/s1.
What are the key properties of methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 391.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25196144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).