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

C38H44Cl2N6O2S2 — CID 90872827

IUPAC3-[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
SMILESO=C(CCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1)OCCCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C38H44Cl2N6O2S2/c39-24-14-22-16-32(45-35(22)30(18-24)41-26-6-1-2-7-26)37-43-28(20-49-37)10-5-13-48-34(47)12-11-29-21-50-38(44-29)33-17-23-15-25(40)19-31(36(23)46-33)42-27-8-3-4-9-27/h14-19,26-29,41-42,45-46H,1-13,20-21H2
InChIKeyDPNDEIDKHHGMDV-UHFFFAOYSA-N
MW751.85 g/mol
LogP10.19
Rot. Bonds13

About 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

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 (PubChem CID 90872827) has the molecular formula C38H44Cl2N6O2S2 and a molecular weight of 751.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID90872827
Molecular FormulaC38H44Cl2N6O2S2
Molecular Weight751.85 g/mol
Exact Mass750.23
IUPAC Name3-[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
SMILESO=C(CCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1)OCCCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C38H44Cl2N6O2S2/c39-24-14-22-16-32(45-35(22)30(18-24)41-26-6-1-2-7-26)37-43-28(20-49-37)10-5-13-48-34(47)12-11-29-21-50-38(44-29)33-17-23-15-25(40)19-31(36(23)46-33)42-27-8-3-4-9-27/h14-19,26-29,41-42,45-46H,1-13,20-21H2
InChIKeyDPNDEIDKHHGMDV-UHFFFAOYSA-N
XLogP10.19
TPSA106.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.85
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1)OCCCC1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of 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?
The InChIKey is DPNDEIDKHHGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N6O2S2/c39-24-14-22-16-32(45-35(22)30(18-24)41-26-6-1-2-7-26)37-43-28(20-49-37)10-5-13-48-34(47)12-11-29-21-50-38(44-29)33-17-23-15-25(40)19-31(36(23)46-33)42-27-8-3-4-9-27/h14-19,26-29,41-42,45-46H,1-13,20-21H2.
What are the key properties of 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?
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 has a molecular weight of 751.85 g/mol, XLogP of 10.19, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90872827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).