ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate

C28H34N6O2 — CID 67593690

IUPACethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(C(C)Cc2c[nH]c3ccc(-n4cnnc4)cc23)C(c2ccccc2)C1
InChIInChI=1S/C28H34N6O2/c1-4-36-28(35)21(3)32-12-13-34(27(17-32)22-8-6-5-7-9-22)20(2)14-23-16-29-26-11-10-24(15-25(23)26)33-18-30-31-19-33/h5-11,15-16,18-21,27,29H,4,12-14,17H2,1-3H3
InChIKeyRNUIHFASBNDKLS-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate

ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate (PubChem CID 67593690) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate
PubChem CID67593690
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Nameethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(C(C)Cc2c[nH]c3ccc(-n4cnnc4)cc23)C(c2ccccc2)C1
InChIInChI=1S/C28H34N6O2/c1-4-36-28(35)21(3)32-12-13-34(27(17-32)22-8-6-5-7-9-22)20(2)14-23-16-29-26-11-10-24(15-25(23)26)33-18-30-31-19-33/h5-11,15-16,18-21,27,29H,4,12-14,17H2,1-3H3
InChIKeyRNUIHFASBNDKLS-UHFFFAOYSA-N
XLogP3.99
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57263001
methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 67655103
(2S)-2-fluoro-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-1-ol
CID 10611350
N,N-dimethyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetamide
CID 10719202
(2R)-1-phenylmethoxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-ol
CID 10736491
1-piperazin-1-yl-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-ol
CID 18975339
3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67594021
(3R)-N-benzyl-N-methyl-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 10621020
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
CID 18791733
N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid
CID 20642431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate (CID 67593690) is ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(C(C)Cc2c[nH]c3ccc(-n4cnnc4)cc23)C(c2ccccc2)C1.
What is the InChIKey of ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate?
The InChIKey is RNUIHFASBNDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-4-36-28(35)21(3)32-12-13-34(27(17-32)22-8-6-5-7-9-22)20(2)14-23-16-29-26-11-10-24(15-25(23)26)33-18-30-31-19-33/h5-11,15-16,18-21,27,29H,4,12-14,17H2,1-3H3.
What are the key properties of ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate?
ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate has a molecular weight of 486.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-phenyl-4-[1-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 67593690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).