3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

C24H32N6O — CID 72696444

IUPAC3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC(C)(C)n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H32N6O/c1-24(2,3)30-23(26-27-28-30)22(16-9-5-4-6-10-16)29-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(29)31/h7-8,11-12,16,22,25H,4-6,9-10,13-15H2,1-3H3
InChIKeyDPZXONJZHQLZGS-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.16
Rot. Bonds3

About 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696444) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID72696444
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESCC(C)(C)n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H32N6O/c1-24(2,3)30-23(26-27-28-30)22(16-9-5-4-6-10-16)29-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(29)31/h7-8,11-12,16,22,25H,4-6,9-10,13-15H2,1-3H3
InChIKeyDPZXONJZHQLZGS-UHFFFAOYSA-N
XLogP4.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.16
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 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696444) is 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is CC(C)(C)n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is DPZXONJZHQLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-24(2,3)30-23(26-27-28-30)22(16-9-5-4-6-10-16)29-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(29)31/h7-8,11-12,16,22,25H,4-6,9-10,13-15H2,1-3H3.
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 420.56 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-cyclohexylmethyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).