N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine

C24H28N4 — CID 164561517

IUPACN-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(NC2CNC2)cc1
InChIInChI=1S/C24H28N4/c1-2-3-13-28-14-12-21-20-6-4-5-7-22(20)27-23(21)24(28)17-8-10-18(11-9-17)26-19-15-25-16-19/h2,4-11,19,24-27H,1,3,12-16H2
InChIKeyZYVZFDRXIWJPNI-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.08
Rot. Bonds6

About N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine

N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine (PubChem CID 164561517) has the molecular formula C24H28N4 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine.

Molecular Properties

Compound NameN-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
PubChem CID164561517
Molecular FormulaC24H28N4
Molecular Weight372.52 g/mol
Exact Mass372.23
IUPAC NameN-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(NC2CNC2)cc1
InChIInChI=1S/C24H28N4/c1-2-3-13-28-14-12-21-20-6-4-5-7-22(20)27-23(21)24(28)17-8-10-18(11-9-17)26-19-15-25-16-19/h2,4-11,19,24-27H,1,3,12-16H2
InChIKeyZYVZFDRXIWJPNI-UHFFFAOYSA-N
XLogP4.08
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
CID 167072875
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561440
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 167072866
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 167072748
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
CID 164561307
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
CID 156644968
CID 156644968
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine?
The IUPAC name of N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine (CID 164561517) is N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine.
What is the SMILES notation for N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine?
The canonical SMILES for N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine is C=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(NC2CNC2)cc1.
What is the InChIKey of N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine?
The InChIKey is ZYVZFDRXIWJPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4/c1-2-3-13-28-14-12-21-20-6-4-5-7-22(20)27-23(21)24(28)17-8-10-18(11-9-17)26-19-15-25-16-19/h2,4-11,19,24-27H,1,3,12-16H2.
What are the key properties of N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine?
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine has a molecular weight of 372.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine is sourced from PubChem (CID 164561517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).