(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone

C22H27N3O — CID 56651698

IUPAC(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
SMILESCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ncc21
InChIInChI=1S/C22H27N3O/c1-2-3-7-14-25-20-11-6-5-10-17(20)18-15-19(23-16-21(18)25)22(26)24-12-8-4-9-13-24/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3
InChIKeyALRMJMSWQTWMRV-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.01
Rot. Bonds5

About (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone

(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone (PubChem CID 56651698) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
PubChem CID56651698
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
SMILESCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ncc21
InChIInChI=1S/C22H27N3O/c1-2-3-7-14-25-20-11-6-5-10-17(20)18-15-19(23-16-21(18)25)22(26)24-12-8-4-9-13-24/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3
InChIKeyALRMJMSWQTWMRV-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone (CID 56651698) is (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone is CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ncc21.
What is the InChIKey of (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is ALRMJMSWQTWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-3-7-14-25-20-11-6-5-10-17(20)18-15-19(23-16-21(18)25)22(26)24-12-8-4-9-13-24/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3.
What are the key properties of (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone?
(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 56651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).