2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H26N6 — CID 129400265

IUPAC2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H](c1nnnn1C1CCCCC1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H26N6/c1-14(20-22-23-24-26(20)15-7-3-2-4-8-15)25-12-11-17-16-9-5-6-10-18(16)21-19(17)13-25/h5-6,9-10,14-15,21H,2-4,7-8,11-13H2,1H3/t14-/m0/s1
InChIKeyCLBANSNKQSSCKI-AWEZNQCLSA-N
MW350.47 g/mol
LogP3.78
Rot. Bonds3

About 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 129400265) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID129400265
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H](c1nnnn1C1CCCCC1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H26N6/c1-14(20-22-23-24-26(20)15-7-3-2-4-8-15)25-12-11-17-16-9-5-6-10-18(16)21-19(17)13-25/h5-6,9-10,14-15,21H,2-4,7-8,11-13H2,1H3/t14-/m0/s1
InChIKeyCLBANSNKQSSCKI-AWEZNQCLSA-N
XLogP3.78
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 129400265) is 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H](c1nnnn1C1CCCCC1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is CLBANSNKQSSCKI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N6/c1-14(20-22-23-24-26(20)15-7-3-2-4-8-15)25-12-11-17-16-9-5-6-10-18(16)21-19(17)13-25/h5-6,9-10,14-15,21H,2-4,7-8,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 350.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 129400265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).