2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline

C22H25N3 — CID 54099151

IUPAC2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline
SMILESNc1ccccc1CC1CN2CCCCC2c2[nH]c3ccccc3c21
InChIInChI=1S/C22H25N3/c23-18-9-3-1-7-15(18)13-16-14-25-12-6-5-11-20(25)22-21(16)17-8-2-4-10-19(17)24-22/h1-4,7-10,16,20,24H,5-6,11-14,23H2
InChIKeyMZHXOSYHGSWROU-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.62
Rot. Bonds2

About 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline

2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline (PubChem CID 54099151) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline
PubChem CID54099151
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline
SMILESNc1ccccc1CC1CN2CCCCC2c2[nH]c3ccccc3c21
InChIInChI=1S/C22H25N3/c23-18-9-3-1-7-15(18)13-16-14-25-12-6-5-11-20(25)22-21(16)17-8-2-4-10-19(17)24-22/h1-4,7-10,16,20,24H,5-6,11-14,23H2
InChIKeyMZHXOSYHGSWROU-UHFFFAOYSA-N
XLogP4.62
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Carbazole
CID 6854
Tetrahydro-beta-carboline
CID 107838
Indalpine
CID 44668
Biriperone
CID 68663
Rimcazole
CID 53389
Festuclavine
CID 332915
Mebhydrolin
CID 22530
Pirlindole
CID 68802
LE-300
CID 4350931
2-Phenylindole
CID 13698
2-Methyl-1,2,3,4-tetrahydro-beta-carboline
CID 121896
4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline?
The IUPAC name of 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline (CID 54099151) is 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline.
What is the SMILES notation for 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline?
The canonical SMILES for 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline is Nc1ccccc1CC1CN2CCCCC2c2[nH]c3ccccc3c21.
What is the InChIKey of 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline?
The InChIKey is MZHXOSYHGSWROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c23-18-9-3-1-7-15(18)13-16-14-25-12-6-5-11-20(25)22-21(16)17-8-2-4-10-19(17)24-22/h1-4,7-10,16,20,24H,5-6,11-14,23H2.
What are the key properties of 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline?
2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline has a molecular weight of 331.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-ylmethyl)aniline is sourced from PubChem (CID 54099151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).