2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline

C23H30ClN3O — CID 90035015

IUPAC2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline
SMILESCOc1ccc(Cl)c2c1N(c1ccccc1N)CC21CCN(CC(C)C)CC1
InChIInChI=1S/C23H30ClN3O/c1-16(2)14-26-12-10-23(11-13-26)15-27(19-7-5-4-6-18(19)25)22-20(28-3)9-8-17(24)21(22)23/h4-9,16H,10-15,25H2,1-3H3
InChIKeyPQKMIFXTNVCXIS-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.07
Rot. Bonds4

About 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline

2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline (PubChem CID 90035015) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline.

Molecular Properties

Compound Name2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline
PubChem CID90035015
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline
SMILESCOc1ccc(Cl)c2c1N(c1ccccc1N)CC21CCN(CC(C)C)CC1
InChIInChI=1S/C23H30ClN3O/c1-16(2)14-26-12-10-23(11-13-26)15-27(19-7-5-4-6-18(19)25)22-20(28-3)9-8-17(24)21(22)23/h4-9,16H,10-15,25H2,1-3H3
InChIKeyPQKMIFXTNVCXIS-UHFFFAOYSA-N
XLogP5.07
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline?
The IUPAC name of 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline (CID 90035015) is 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline.
What is the SMILES notation for 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline?
The canonical SMILES for 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline is COc1ccc(Cl)c2c1N(c1ccccc1N)CC21CCN(CC(C)C)CC1.
What is the InChIKey of 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline?
The InChIKey is PQKMIFXTNVCXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-16(2)14-26-12-10-23(11-13-26)15-27(19-7-5-4-6-18(19)25)22-20(28-3)9-8-17(24)21(22)23/h4-9,16H,10-15,25H2,1-3H3.
What are the key properties of 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline?
2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline has a molecular weight of 399.97 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-methoxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]aniline is sourced from PubChem (CID 90035015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).