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

C35H39N5O2 — CID 23648259

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C35H39N5O2/c1-42-29-19-16-26(17-20-29)24-40-33(21-18-25-10-4-2-5-11-25)38-39-34(40)32(37-35(41)27-12-6-3-7-13-27)22-28-23-36-31-15-9-8-14-30(28)31/h2,4-5,8-11,14-17,19-20,23,27,32,36H,3,6-7,12-13,18,21-22,24H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyDKRAQXRUFKWDKN-JGCGQSQUSA-N
MW561.73 g/mol
LogP6.58
Rot. Bonds11

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

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 23648259) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
PubChem CID23648259
Molecular FormulaC35H39N5O2
Molecular Weight561.73 g/mol
Exact Mass561.31
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C35H39N5O2/c1-42-29-19-16-26(17-20-29)24-40-33(21-18-25-10-4-2-5-11-25)38-39-34(40)32(37-35(41)27-12-6-3-7-13-27)22-28-23-36-31-15-9-8-14-30(28)31/h2,4-5,8-11,14-17,19-20,23,27,32,36H,3,6-7,12-13,18,21-22,24H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyDKRAQXRUFKWDKN-JGCGQSQUSA-N
XLogP6.58
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide (CID 23648259) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is DKRAQXRUFKWDKN-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-42-29-19-16-26(17-20-29)24-40-33(21-18-25-10-4-2-5-11-25)38-39-34(40)32(37-35(41)27-12-6-3-7-13-27)22-28-23-36-31-15-9-8-14-30(28)31/h2,4-5,8-11,14-17,19-20,23,27,32,36H,3,6-7,12-13,18,21-22,24H2,1H3,(H,37,41)/t32-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 561.73 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 23648259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).