[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

C43H46N6O5S2 — CID 91184365

IUPAC[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESO=C(CC1CSC(c2cc3cc(Oc4ccccc4)cc(NCC4CCOCC4)c3[nH]2)=N1)OC(=O)CC1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C43H46N6O5S2/c50-38(20-30-24-55-42(46-30)36-18-27-7-6-12-34(40(27)48-36)45-29-8-4-5-9-29)54-39(51)21-31-25-56-43(47-31)37-19-28-17-33(53-32-10-2-1-3-11-32)22-35(41(28)49-37)44-23-26-13-15-52-16-14-26/h1-3,6-7,10-12,17-19,22,26,29-31,44-45,48-49H,4-5,8-9,13-16,20-21,23-25H2
InChIKeyJDUMUOKTVHHNIB-UHFFFAOYSA-N
MW791.01 g/mol
LogP8.91
Rot. Bonds13

About [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 91184365) has the molecular formula C43H46N6O5S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID91184365
Molecular FormulaC43H46N6O5S2
Molecular Weight791.01 g/mol
Exact Mass790.30
IUPAC Name[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESO=C(CC1CSC(c2cc3cc(Oc4ccccc4)cc(NCC4CCOCC4)c3[nH]2)=N1)OC(=O)CC1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C43H46N6O5S2/c50-38(20-30-24-55-42(46-30)36-18-27-7-6-12-34(40(27)48-36)45-29-8-4-5-9-29)54-39(51)21-31-25-56-43(47-31)37-19-28-17-33(53-32-10-2-1-3-11-32)22-35(41(28)49-37)44-23-26-13-15-52-16-14-26/h1-3,6-7,10-12,17-19,22,26,29-31,44-45,48-49H,4-5,8-9,13-16,20-21,23-25H2
InChIKeyJDUMUOKTVHHNIB-UHFFFAOYSA-N
XLogP8.91
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 91184365) is [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is O=C(CC1CSC(c2cc3cc(Oc4ccccc4)cc(NCC4CCOCC4)c3[nH]2)=N1)OC(=O)CC1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is JDUMUOKTVHHNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O5S2/c50-38(20-30-24-55-42(46-30)36-18-27-7-6-12-34(40(27)48-36)45-29-8-4-5-9-29)54-39(51)21-31-25-56-43(47-31)37-19-28-17-33(53-32-10-2-1-3-11-32)22-35(41(28)49-37)44-23-26-13-15-52-16-14-26/h1-3,6-7,10-12,17-19,22,26,29-31,44-45,48-49H,4-5,8-9,13-16,20-21,23-25H2.
What are the key properties of [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 791.01 g/mol, XLogP of 8.91, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 91184365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).