4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline

C33H34ClN3 — CID 134156820

IUPAC4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline
SMILESCCCn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H34ClN3/c1-2-20-37-24-29(23-35-19-18-25-8-11-28(12-9-25)27-6-4-3-5-7-27)32-21-26(10-17-33(32)37)22-36-31-15-13-30(34)14-16-31/h3-17,21,24,35-36H,2,18-20,22-23H2,1H3
InChIKeyIRPKTHGFBSWLEL-UHFFFAOYSA-N
MW508.11 g/mol
LogP8.32
Rot. Bonds11

About 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline

4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline (PubChem CID 134156820) has the molecular formula C33H34ClN3 and a molecular weight of 508.11 g/mol. Its IUPAC name is 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline
PubChem CID134156820
Molecular FormulaC33H34ClN3
Molecular Weight508.11 g/mol
Exact Mass507.24
IUPAC Name4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline
SMILESCCCn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H34ClN3/c1-2-20-37-24-29(23-35-19-18-25-8-11-28(12-9-25)27-6-4-3-5-7-27)32-21-26(10-17-33(32)37)22-36-31-15-13-30(34)14-16-31/h3-17,21,24,35-36H,2,18-20,22-23H2,1H3
InChIKeyIRPKTHGFBSWLEL-UHFFFAOYSA-N
XLogP8.32
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.11
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline (CID 134156820) is 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline is CCCn1cc(CNCCc2ccc(-c3ccccc3)cc2)c2cc(CNc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline?
The InChIKey is IRPKTHGFBSWLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3/c1-2-20-37-24-29(23-35-19-18-25-8-11-28(12-9-25)27-6-4-3-5-7-27)32-21-26(10-17-33(32)37)22-36-31-15-13-30(34)14-16-31/h3-17,21,24,35-36H,2,18-20,22-23H2,1H3.
What are the key properties of 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline?
4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline has a molecular weight of 508.11 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline is sourced from PubChem (CID 134156820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).