N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline

C22H21IN4 — CID 163253867

IUPACN-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline
SMILES[H]/N=C(\C#Cc1ccc2c(c1)N=C(N1CCCCC1)C2)c1ccccc1NI
InChIInChI=1S/C22H21IN4/c23-26-20-7-3-2-6-18(20)19(24)11-9-16-8-10-17-15-22(25-21(17)14-16)27-12-4-1-5-13-27/h2-3,6-8,10,14,24,26H,1,4-5,12-13,15H2/b24-19+
InChIKeySLOLREWAXFAOSY-LYBHJNIJSA-N
MW468.34 g/mol
LogP4.94
Rot. Bonds2

About N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline

N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline (PubChem CID 163253867) has the molecular formula C22H21IN4 and a molecular weight of 468.34 g/mol. Its IUPAC name is N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline.

Molecular Properties

Compound NameN-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline
PubChem CID163253867
Molecular FormulaC22H21IN4
Molecular Weight468.34 g/mol
Exact Mass468.08
IUPAC NameN-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline
SMILES[H]/N=C(\C#Cc1ccc2c(c1)N=C(N1CCCCC1)C2)c1ccccc1NI
InChIInChI=1S/C22H21IN4/c23-26-20-7-3-2-6-18(20)19(24)11-9-16-8-10-17-15-22(25-21(17)14-16)27-12-4-1-5-13-27/h2-3,6-8,10,14,24,26H,1,4-5,12-13,15H2/b24-19+
InChIKeySLOLREWAXFAOSY-LYBHJNIJSA-N
XLogP4.94
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline 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-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline?
The IUPAC name of N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline (CID 163253867) is N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline.
What is the SMILES notation for N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline?
The canonical SMILES for N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline is [H]/N=C(\C#Cc1ccc2c(c1)N=C(N1CCCCC1)C2)c1ccccc1NI.
What is the InChIKey of N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline?
The InChIKey is SLOLREWAXFAOSY-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H21IN4/c23-26-20-7-3-2-6-18(20)19(24)11-9-16-8-10-17-15-22(25-21(17)14-16)27-12-4-1-5-13-27/h2-3,6-8,10,14,24,26H,1,4-5,12-13,15H2/b24-19+.
What are the key properties of N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline?
N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline has a molecular weight of 468.34 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-2-[3-(2-piperidin-1-yl-3H-indol-6-yl)prop-2-ynimidoyl]aniline is sourced from PubChem (CID 163253867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).