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

C35H38N8O2 — CID 23648254

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1
InChIInChI=1S/C35H38N8O2/c1-45-26-13-10-23(11-14-26)22-43-33(15-12-24-19-38-29-8-4-2-6-27(24)29)41-42-34(43)31(40-35(44)32-21-36-16-17-37-32)18-25-20-39-30-9-5-3-7-28(25)30/h2-11,13-14,19-20,31-32,36-39H,12,15-18,21-22H2,1H3,(H,40,44)/t31-,32?/m1/s1
InChIKeyURKWPFYDVSHCEI-XGDNGBMYSA-N
MW602.74 g/mol
LogP4.04
Rot. Bonds11

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

N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide (PubChem CID 23648254) has the molecular formula C35H38N8O2 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide
PubChem CID23648254
Molecular FormulaC35H38N8O2
Molecular Weight602.74 g/mol
Exact Mass602.31
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1
InChIInChI=1S/C35H38N8O2/c1-45-26-13-10-23(11-14-26)22-43-33(15-12-24-19-38-29-8-4-2-6-27(24)29)41-42-34(43)31(40-35(44)32-21-36-16-17-37-32)18-25-20-39-30-9-5-3-7-28(25)30/h2-11,13-14,19-20,31-32,36-39H,12,15-18,21-22H2,1H3,(H,40,44)/t31-,32?/m1/s1
InChIKeyURKWPFYDVSHCEI-XGDNGBMYSA-N
XLogP4.04
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide (CID 23648254) is N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)cc1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide?
The InChIKey is URKWPFYDVSHCEI-XGDNGBMYSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-45-26-13-10-23(11-14-26)22-43-33(15-12-24-19-38-29-8-4-2-6-27(24)29)41-42-34(43)31(40-35(44)32-21-36-16-17-37-32)18-25-20-39-30-9-5-3-7-28(25)30/h2-11,13-14,19-20,31-32,36-39H,12,15-18,21-22H2,1H3,(H,40,44)/t31-,32?/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 4.04, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 23648254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).