1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine

C26H34N4O2S — CID 134544815

About 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine

1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine (PubChem CID 134544815) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
• PubChem CID: 134544815
• Molecular Formula: C26H34N4O2S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
• SMILES: CCCCN1CC(Nc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(C)(=O)=O)cc2)C1
• InChI: InChI=1S/C26H34N4O2S/c1-4-5-14-29-16-21(17-29)27-20-12-10-19(11-13-20)26-25-23(15-18(2)30(26)33(3,31)32)22-8-6-7-9-24(22)28-25/h6-13,18,21,26-28H,4-5,14-17H2,1-3H3/t18-,26-/m1/s1
• InChIKey: ZRBGHYFEZULVPB-WXTAPIANSA-N
• XLogP: 4.36
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

The IUPAC name of 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine (CID 134544815) is 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine.

What is the SMILES notation for 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

The canonical SMILES for 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine is CCCCN1CC(Nc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(C)(=O)=O)cc2)C1.

What is the InChIKey of 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

The InChIKey is ZRBGHYFEZULVPB-WXTAPIANSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-4-5-14-29-16-21(17-29)27-20-12-10-19(11-13-20)26-25-23(15-18(2)30(26)33(3,31)32)22-8-6-7-9-24(22)28-25/h6-13,18,21,26-28H,4-5,14-17H2,1-3H3/t18-,26-/m1/s1.

What are the key properties of 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine has a molecular weight of 466.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine is sourced from PubChem (CID 134544815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).