benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C26H23BrN2O2 — CID 11698570

IUPACbenzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23BrN2O2/c1-17-7-9-19(10-8-17)25-24-21(22-15-20(27)11-12-23(22)28-24)13-14-29(25)26(30)31-16-18-5-3-2-4-6-18/h2-12,15,25,28H,13-14,16H2,1H3
InChIKeyCQCMUXRULLIBBR-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.52
Rot. Bonds3

About benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11698570) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11698570
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Namebenzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23BrN2O2/c1-17-7-9-19(10-8-17)25-24-21(22-15-20(27)11-12-23(22)28-24)13-14-29(25)26(30)31-16-18-5-3-2-4-6-18/h2-12,15,25,28H,13-14,16H2,1H3
InChIKeyCQCMUXRULLIBBR-UHFFFAOYSA-N
XLogP6.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11698570) is benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is CQCMUXRULLIBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-17-7-9-19(10-8-17)25-24-21(22-15-20(27)11-12-23(22)28-24)13-14-29(25)26(30)31-16-18-5-3-2-4-6-18/h2-12,15,25,28H,13-14,16H2,1H3.
What are the key properties of benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11698570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).