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

C34H39N7O — CID 23648257

IUPACN-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1
InChIInChI=1S/C34H39N7O/c1-2-24-12-14-26(15-13-24)23-41-32(17-16-25-8-4-3-5-9-25)39-40-33(41)30(38-34(42)31-22-35-18-19-36-31)20-27-21-37-29-11-7-6-10-28(27)29/h3-15,21,30-31,35-37H,2,16-20,22-23H2,1H3,(H,38,42)/t30-,31?/m1/s1
InChIKeySUNBOSBAHPNJDU-PBBFAOSKSA-N
MW561.73 g/mol
LogP4.12
Rot. Bonds11

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

N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide (PubChem CID 23648257) has the molecular formula C34H39N7O and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide
PubChem CID23648257
Molecular FormulaC34H39N7O
Molecular Weight561.73 g/mol
Exact Mass561.32
IUPAC NameN-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1
InChIInChI=1S/C34H39N7O/c1-2-24-12-14-26(15-13-24)23-41-32(17-16-25-8-4-3-5-9-25)39-40-33(41)30(38-34(42)31-22-35-18-19-36-31)20-27-21-37-29-11-7-6-10-28(27)29/h3-15,21,30-31,35-37H,2,16-20,22-23H2,1H3,(H,38,42)/t30-,31?/m1/s1
InChIKeySUNBOSBAHPNJDU-PBBFAOSKSA-N
XLogP4.12
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide (CID 23648257) is N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide?
The InChIKey is SUNBOSBAHPNJDU-PBBFAOSKSA-N. The full InChI is InChI=1S/C34H39N7O/c1-2-24-12-14-26(15-13-24)23-41-32(17-16-25-8-4-3-5-9-25)39-40-33(41)30(38-34(42)31-22-35-18-19-36-31)20-27-21-37-29-11-7-6-10-28(27)29/h3-15,21,30-31,35-37H,2,16-20,22-23H2,1H3,(H,38,42)/t30-,31?/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide?
N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 23648257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).