N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

C36H39N7O — CID 23648250

IUPACN-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIInChI=1S/C36H39N7O/c1-2-24-11-14-28(15-12-24)43-34(16-13-26-22-38-31-9-5-3-7-29(26)31)41-42-35(43)33(40-36(44)25-17-19-37-20-18-25)21-27-23-39-32-10-6-4-8-30(27)32/h3-12,14-15,22-23,25,33,37-39H,2,13,16-21H2,1H3,(H,40,44)/t33-/m1/s1
InChIKeySXXCJMWDJJZVGN-MGBGTMOVSA-N
MW585.76 g/mol
LogP5.98
Rot. Bonds10

About N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 23648250) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
PubChem CID23648250
Molecular FormulaC36H39N7O
Molecular Weight585.76 g/mol
Exact Mass585.32
IUPAC NameN-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIInChI=1S/C36H39N7O/c1-2-24-11-14-28(15-12-24)43-34(16-13-26-22-38-31-9-5-3-7-29(26)31)41-42-35(43)33(40-36(44)25-17-19-37-20-18-25)21-27-23-39-32-10-6-4-8-30(27)32/h3-12,14-15,22-23,25,33,37-39H,2,13,16-21H2,1H3,(H,40,44)/t33-/m1/s1
InChIKeySXXCJMWDJJZVGN-MGBGTMOVSA-N
XLogP5.98
TPSA103.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 23648250) is N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1.
What is the InChIKey of N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is SXXCJMWDJJZVGN-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H39N7O/c1-2-24-11-14-28(15-12-24)43-34(16-13-26-22-38-31-9-5-3-7-29(26)31)41-42-35(43)33(40-36(44)25-17-19-37-20-18-25)21-27-23-39-32-10-6-4-8-30(27)32/h3-12,14-15,22-23,25,33,37-39H,2,13,16-21H2,1H3,(H,40,44)/t33-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 585.76 g/mol, XLogP of 5.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23648250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).