ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C29H38N2O2 — CID 90016647

IUPACethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(=O)OCC)CC2
InChIInChI=1S/C29H38N2O2/c1-4-6-7-8-9-10-17-31-27-15-14-24(23-13-11-12-22(3)19-23)20-25(27)26-21-30(18-16-28(26)31)29(32)33-5-2/h11-15,19-20H,4-10,16-18,21H2,1-3H3
InChIKeyXEKUFBRIJDUCCF-UHFFFAOYSA-N
MW446.64 g/mol
LogP7.49
Rot. Bonds9

About ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 90016647) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID90016647
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Nameethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(=O)OCC)CC2
InChIInChI=1S/C29H38N2O2/c1-4-6-7-8-9-10-17-31-27-15-14-24(23-13-11-12-22(3)19-23)20-25(27)26-21-30(18-16-28(26)31)29(32)33-5-2/h11-15,19-20H,4-10,16-18,21H2,1-3H3
InChIKeyXEKUFBRIJDUCCF-UHFFFAOYSA-N
XLogP7.49
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 90016647) is ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(=O)OCC)CC2.
What is the InChIKey of ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is XEKUFBRIJDUCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-4-6-7-8-9-10-17-31-27-15-14-24(23-13-11-12-22(3)19-23)20-25(27)26-21-30(18-16-28(26)31)29(32)33-5-2/h11-15,19-20H,4-10,16-18,21H2,1-3H3.
What are the key properties of ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 446.64 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 90016647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).