(1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

C26H26F2N2 — CID 145378169

About (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

(1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (PubChem CID 145378169) has the molecular formula C26H26F2N2 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-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-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• PubChem CID: 145378169
• Molecular Formula: C26H26F2N2
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.21
• IUPAC Name: (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• SMILES: C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2=C=CC2)c(F)c1.[H][H]
• InChI: InChI=1S/C26H24F2N2.H2/c1-3-7-18-13-21(27)24(22(28)14-18)26-25-20(19-10-4-5-11-23(19)29-25)12-16(2)30(26)15-17-8-6-9-17;/h3-7,10-11,13-14,16,26,29H,8,12,15H2,1-2H3;1H/b7-3+;/t16-,26-;/m1./s1
• InChIKey: TXSFQSCXHCQTTI-IUTXPFJKSA-N
• XLogP: 6.55
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-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-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (CID 145378169) is (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-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-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-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-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2=C=CC2)c(F)c1.[H][H].

What is the InChIKey of (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The InChIKey is TXSFQSCXHCQTTI-IUTXPFJKSA-N. The full InChI is InChI=1S/C26H24F2N2.H2/c1-3-7-18-13-21(27)24(22(28)14-18)26-25-20(19-10-4-5-11-23(19)29-25)12-16(2)30(26)15-17-8-6-9-17;/h3-7,10-11,13-14,16,26,29H,8,12,15H2,1-2H3;1H/b7-3+;/t16-,26-;/m1./s1.

What are the key properties of (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

(1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen has a molecular weight of 404.50 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is sourced from PubChem (CID 145378169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).