2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C26H30N6 — CID 132547977

IUPAC2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2c1nnnn1C1CCCCC1
InChIInChI=1S/C26H30N6/c1-30-23-15-9-8-14-21(23)22-16-17-31(18-19-10-4-2-5-11-19)25(24(22)30)26-27-28-29-32(26)20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20,25H,3,6-7,12-13,16-18H2,1H3
InChIKeyUDNDKRMVTOZGHG-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.82
Rot. Bonds4

About 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 132547977) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID132547977
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2c1nnnn1C1CCCCC1
InChIInChI=1S/C26H30N6/c1-30-23-15-9-8-14-21(23)22-16-17-31(18-19-10-4-2-5-11-19)25(24(22)30)26-27-28-29-32(26)20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20,25H,3,6-7,12-13,16-18H2,1H3
InChIKeyUDNDKRMVTOZGHG-UHFFFAOYSA-N
XLogP4.82
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 132547977) is 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2c1nnnn1C1CCCCC1.
What is the InChIKey of 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is UDNDKRMVTOZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c1-30-23-15-9-8-14-21(23)22-16-17-31(18-19-10-4-2-5-11-19)25(24(22)30)26-27-28-29-32(26)20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20,25H,3,6-7,12-13,16-18H2,1H3.
What are the key properties of 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 426.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1-cyclohexyltetrazol-5-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 132547977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).