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

C31H37N5O2 — CID 10697072

IUPACN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CNCC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H37N5O2/c1-38-30-14-8-5-9-24(30)20-32-22-26(19-25-21-33-29-13-7-6-12-28(25)29)34-31(37)23-35-15-17-36(18-16-35)27-10-3-2-4-11-27/h2-14,21,26,32-33H,15-20,22-23H2,1H3,(H,34,37)
InChIKeyGVVBQMBHLKJFRI-UHFFFAOYSA-N
MW511.67 g/mol
LogP3.82
Rot. Bonds11

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

N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10697072) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10697072
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CNCC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H37N5O2/c1-38-30-14-8-5-9-24(30)20-32-22-26(19-25-21-33-29-13-7-6-12-28(25)29)34-31(37)23-35-15-17-36(18-16-35)27-10-3-2-4-11-27/h2-14,21,26,32-33H,15-20,22-23H2,1H3,(H,34,37)
InChIKeyGVVBQMBHLKJFRI-UHFFFAOYSA-N
XLogP3.82
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.82
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)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10697072) is N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CNCC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is GVVBQMBHLKJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-38-30-14-8-5-9-24(30)20-32-22-26(19-25-21-33-29-13-7-6-12-28(25)29)34-31(37)23-35-15-17-36(18-16-35)27-10-3-2-4-11-27/h2-14,21,26,32-33H,15-20,22-23H2,1H3,(H,34,37).
What are the key properties of N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-(1H-indol-3-yl)-3-[(2-methoxyphenyl)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 511.67 g/mol, XLogP of 3.82, 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)methylamino]propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10697072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).