ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate

C25H29N3O3S — CID 23827061

IUPACethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H29N3O3S/c1-3-31-25(30)27-14-12-26(13-15-27)24(29)18-32-23-17-28(22-7-5-4-6-21(22)23)16-20-10-8-19(2)9-11-20/h4-11,17H,3,12-16,18H2,1-2H3
InChIKeyNTTPOTMPTNWANV-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.39
Rot. Bonds6

About ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 23827061) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID23827061
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H29N3O3S/c1-3-31-25(30)27-14-12-26(13-15-27)24(29)18-32-23-17-28(22-7-5-4-6-21(22)23)16-20-10-8-19(2)9-11-20/h4-11,17H,3,12-16,18H2,1-2H3
InChIKeyNTTPOTMPTNWANV-UHFFFAOYSA-N
XLogP4.39
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 23827061) is ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is NTTPOTMPTNWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-31-25(30)27-14-12-26(13-15-27)24(29)18-32-23-17-28(22-7-5-4-6-21(22)23)16-20-10-8-19(2)9-11-20/h4-11,17H,3,12-16,18H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 23827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).