(1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

C28H31N3O — CID 164561461

About (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

(1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (PubChem CID 164561461) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• PubChem CID: 164561461
• Molecular Formula: C28H31N3O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.25
• IUPAC Name: (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(C4CC4)C3)cc2)N1C1=C=CC1.[H][H]
• InChI: InChI=1S/C28H29N3O.H2/c1-18-15-25-24-7-2-3-8-26(24)29-27(25)28(31(18)21-5-4-6-21)19-9-13-22(14-10-19)32-23-16-30(17-23)20-11-12-20;/h2-4,7-10,13-14,18,20,23,28-29H,5,11-12,15-17H2,1H3;1H/t18-,28-;/m1./s1
• InChIKey: DATKTQSLBMAVAM-WEEGSTIZSA-N
• XLogP: 5.42
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The IUPAC name of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (CID 164561461) is (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

What is the SMILES notation for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The canonical SMILES for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(C4CC4)C3)cc2)N1C1=C=CC1.[H][H].

What is the InChIKey of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The InChIKey is DATKTQSLBMAVAM-WEEGSTIZSA-N. The full InChI is InChI=1S/C28H29N3O.H2/c1-18-15-25-24-7-2-3-8-26(24)29-27(25)28(31(18)21-5-4-6-21)19-9-13-22(14-10-19)32-23-16-30(17-23)20-11-12-20;/h2-4,7-10,13-14,18,20,23,28-29H,5,11-12,15-17H2,1H3;1H/t18-,28-;/m1./s1.

What are the key properties of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

(1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen has a molecular weight of 425.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is sourced from PubChem (CID 164561461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).