ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate

C19H22N2O2 — CID 56651696

IUPACethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21
InChIInChI=1S/C19H22N2O2/c1-3-5-8-11-21-17-10-7-6-9-14(17)15-12-16(19(22)23-4-2)20-13-18(15)21/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3
InChIKeySMIQBGJYAHZANN-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.56
Rot. Bonds6

About ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 56651696) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate
PubChem CID56651696
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nameethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21
InChIInChI=1S/C19H22N2O2/c1-3-5-8-11-21-17-10-7-6-9-14(17)15-12-16(19(22)23-4-2)20-13-18(15)21/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3
InChIKeySMIQBGJYAHZANN-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate (CID 56651696) is ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate is CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21.
What is the InChIKey of ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SMIQBGJYAHZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-3-5-8-11-21-17-10-7-6-9-14(17)15-12-16(19(22)23-4-2)20-13-18(15)21/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-pentylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 56651696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).