N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C31H35N5O2 — CID 90269565

IUPACN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C31H35N5O2/c1-21-4-11-28(17-26(21)10-7-24-16-27-18-29(22(2)37)34-30(27)32-19-24)33-31(38)25-8-5-23(6-9-25)20-36-14-12-35(3)13-15-36/h4-6,8-9,11,16-19H,7,10,12-15,20H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyPEDOJUZYPQTWRA-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.86
Rot. Bonds8

About N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 90269565) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID90269565
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC NameN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C31H35N5O2/c1-21-4-11-28(17-26(21)10-7-24-16-27-18-29(22(2)37)34-30(27)32-19-24)33-31(38)25-8-5-23(6-9-25)20-36-14-12-35(3)13-15-36/h4-6,8-9,11,16-19H,7,10,12-15,20H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyPEDOJUZYPQTWRA-UHFFFAOYSA-N
XLogP4.86
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 90269565) is N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1.
What is the InChIKey of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is PEDOJUZYPQTWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21-4-11-28(17-26(21)10-7-24-16-27-18-29(22(2)37)34-30(27)32-19-24)33-31(38)25-8-5-23(6-9-25)20-36-14-12-35(3)13-15-36/h4-6,8-9,11,16-19H,7,10,12-15,20H2,1-3H3,(H,32,34)(H,33,38).
What are the key properties of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 90269565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).