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

C26H24N2O2 — CID 46227679

IUPACbenzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-11-13-20(14-12-18)25-24-22(21-9-5-6-10-23(21)27-24)15-16-28(25)26(29)30-17-19-7-3-2-4-8-19/h2-14,25,27H,15-17H2,1H3
InChIKeyNBTPZQDEPHHPRO-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.76
Rot. Bonds3

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

benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 46227679) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID46227679
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namebenzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-11-13-20(14-12-18)25-24-22(21-9-5-6-10-23(21)27-24)15-16-28(25)26(29)30-17-19-7-3-2-4-8-19/h2-14,25,27H,15-17H2,1H3
InChIKeyNBTPZQDEPHHPRO-UHFFFAOYSA-N
XLogP5.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.76
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 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 46227679) is benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NBTPZQDEPHHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-18-11-13-20(14-12-18)25-24-22(21-9-5-6-10-23(21)27-24)15-16-28(25)26(29)30-17-19-7-3-2-4-8-19/h2-14,25,27H,15-17H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 46227679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).