(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine

C31H35N5O2 — CID 68741462

IUPAC(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(C)N)c(OC)c1
InChIInChI=1S/C31H35N5O2/c1-21(32)27(17-24-19-33-28-12-8-7-11-26(24)28)31-35-34-30(16-13-22-9-5-4-6-10-22)36(31)20-23-14-15-25(37-2)18-29(23)38-3/h4-12,14-15,18-19,21,27,33H,13,16-17,20,32H2,1-3H3/t21?,27-/m1/s1
InChIKeyHIIXKTOFZIRLCO-IAIRZMIISA-N
MW509.65 g/mol
LogP5.28
Rot. Bonds11

About (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine

(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine (PubChem CID 68741462) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine
PubChem CID68741462
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(C)N)c(OC)c1
InChIInChI=1S/C31H35N5O2/c1-21(32)27(17-24-19-33-28-12-8-7-11-26(24)28)31-35-34-30(16-13-22-9-5-4-6-10-22)36(31)20-23-14-15-25(37-2)18-29(23)38-3/h4-12,14-15,18-19,21,27,33H,13,16-17,20,32H2,1-3H3/t21?,27-/m1/s1
InChIKeyHIIXKTOFZIRLCO-IAIRZMIISA-N
XLogP5.28
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 91160343
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 59554607
2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 135350276
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
N-[(2R)-2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 139667056
3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole
CID 68740794
(3R)-2-amino-3-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butanamide
CID 69139068
N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 68722519
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
3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 69140835
(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide
CID 135350272
(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
CID 59554608

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine?
The IUPAC name of (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine (CID 68741462) is (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine?
The canonical SMILES for (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C(C)N)c(OC)c1.
What is the InChIKey of (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine?
The InChIKey is HIIXKTOFZIRLCO-IAIRZMIISA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21(32)27(17-24-19-33-28-12-8-7-11-26(24)28)31-35-34-30(16-13-22-9-5-4-6-10-22)36(31)20-23-14-15-25(37-2)18-29(23)38-3/h4-12,14-15,18-19,21,27,33H,13,16-17,20,32H2,1-3H3/t21?,27-/m1/s1.
What are the key properties of (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine?
(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine has a molecular weight of 509.65 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 68741462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).