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

C35H33N5O2 — CID 24777944

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H33N5O2/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/h2-17,19-20,23,32,36H,18,21-22,24H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyQTSGXYVXJUEVSD-JGCGQSQUSA-N
MW555.68 g/mol
LogP6.32
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]benzamide

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 24777944) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 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]benzamide.

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]benzamide
PubChem CID24777944
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H33N5O2/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/h2-17,19-20,23,32,36H,18,21-22,24H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyQTSGXYVXJUEVSD-JGCGQSQUSA-N
XLogP6.32
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]benzamide?
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]benzamide (CID 24777944) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
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]benzamide?
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]benzamide 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]benzamide?
The InChIKey is QTSGXYVXJUEVSD-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H33N5O2/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/h2-17,19-20,23,32,36H,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]benzamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 6.32, 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]benzamide is sourced from PubChem (CID 24777944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).