4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline

C22H26ClN3 — CID 170068527

IUPAC4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline
SMILESC=C1Nc2ccc(Cl)cc2C12CCN(CCCc1ccc(N)cc1)CC2
InChIInChI=1S/C22H26ClN3/c1-16-22(20-15-18(23)6-9-21(20)25-16)10-13-26(14-11-22)12-2-3-17-4-7-19(24)8-5-17/h4-9,15,25H,1-3,10-14,24H2
InChIKeyZWKHWPOXAKCTQE-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.83
Rot. Bonds4

About 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline

4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline (PubChem CID 170068527) has the molecular formula C22H26ClN3 and a molecular weight of 367.92 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline
PubChem CID170068527
Molecular FormulaC22H26ClN3
Molecular Weight367.92 g/mol
Exact Mass367.18
IUPAC Name4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline
SMILESC=C1Nc2ccc(Cl)cc2C12CCN(CCCc1ccc(N)cc1)CC2
InChIInChI=1S/C22H26ClN3/c1-16-22(20-15-18(23)6-9-21(20)25-16)10-13-26(14-11-22)12-2-3-17-4-7-19(24)8-5-17/h4-9,15,25H,1-3,10-14,24H2
InChIKeyZWKHWPOXAKCTQE-UHFFFAOYSA-N
XLogP4.83
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline?
The IUPAC name of 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline (CID 170068527) is 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline?
The canonical SMILES for 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline is C=C1Nc2ccc(Cl)cc2C12CCN(CCCc1ccc(N)cc1)CC2.
What is the InChIKey of 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline?
The InChIKey is ZWKHWPOXAKCTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3/c1-16-22(20-15-18(23)6-9-21(20)25-16)10-13-26(14-11-22)12-2-3-17-4-7-19(24)8-5-17/h4-9,15,25H,1-3,10-14,24H2.
What are the key properties of 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline?
4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline has a molecular weight of 367.92 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-yl)propyl]aniline is sourced from PubChem (CID 170068527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).