N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

C33H40N6O3 — CID 10674548

IUPACN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCNC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H40N6O3/c1-34-33(41)39(22-25-10-6-9-15-31(25)42-2)23-27(20-26-21-35-30-14-8-7-13-29(26)30)36-32(40)24-37-16-18-38(19-17-37)28-11-4-3-5-12-28/h3-15,21,27,35H,16-20,22-24H2,1-2H3,(H,34,41)(H,36,40)
InChIKeyVAGKBJKZOUYTSH-UHFFFAOYSA-N
MW568.72 g/mol
LogP3.87
Rot. Bonds11

About N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10674548) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10674548
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCNC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H40N6O3/c1-34-33(41)39(22-25-10-6-9-15-31(25)42-2)23-27(20-26-21-35-30-14-8-7-13-29(26)30)36-32(40)24-37-16-18-38(19-17-37)28-11-4-3-5-12-28/h3-15,21,27,35H,16-20,22-24H2,1-2H3,(H,34,41)(H,36,40)
InChIKeyVAGKBJKZOUYTSH-UHFFFAOYSA-N
XLogP3.87
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10674548) is N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is CNC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is VAGKBJKZOUYTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-34-33(41)39(22-25-10-6-9-15-31(25)42-2)23-27(20-26-21-35-30-14-8-7-13-29(26)30)36-32(40)24-37-16-18-38(19-17-37)28-11-4-3-5-12-28/h3-15,21,27,35H,16-20,22-24H2,1-2H3,(H,34,41)(H,36,40).
What are the key properties of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 568.72 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methyl-(methylcarbamoyl)amino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10674548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).