N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide

C38H41N5O3 — CID 10722491

IUPACN-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C38H41N5O3/c1-46-36-19-11-8-14-30(36)26-43(38(45)29-12-4-2-5-13-29)27-32(24-31-25-39-35-18-10-9-17-34(31)35)40-37(44)28-41-20-22-42(23-21-41)33-15-6-3-7-16-33/h2-19,25,32,39H,20-24,26-28H2,1H3,(H,40,44)
InChIKeyKQMGYOWNUFZGRP-UHFFFAOYSA-N
MW615.78 g/mol
LogP5.37
Rot. Bonds12

About N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide

N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 10722491) has the molecular formula C38H41N5O3 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID10722491
Molecular FormulaC38H41N5O3
Molecular Weight615.78 g/mol
Exact Mass615.32
IUPAC NameN-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C38H41N5O3/c1-46-36-19-11-8-14-30(36)26-43(38(45)29-12-4-2-5-13-29)27-32(24-31-25-39-35-18-10-9-17-34(31)35)40-37(44)28-41-20-22-42(23-21-41)33-15-6-3-7-16-33/h2-19,25,32,39H,20-24,26-28H2,1H3,(H,40,44)
InChIKeyKQMGYOWNUFZGRP-UHFFFAOYSA-N
XLogP5.37
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide (CID 10722491) is N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)c1ccccc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is KQMGYOWNUFZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O3/c1-46-36-19-11-8-14-30(36)26-43(38(45)29-12-4-2-5-13-29)27-32(24-31-25-39-35-18-10-9-17-34(31)35)40-37(44)28-41-20-22-42(23-21-41)33-15-6-3-7-16-33/h2-19,25,32,39H,20-24,26-28H2,1H3,(H,40,44).
What are the key properties of N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide?
N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 615.78 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 10722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).