3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

C26H27ClN6O — CID 72696313

IUPAC3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESO=C1Cc2[nH]c3ccccc3c2CCN1C(c1ccc(Cl)cc1)c1nnnn1C1CCCCC1
InChIInChI=1S/C26H27ClN6O/c27-18-12-10-17(11-13-18)25(26-29-30-31-33(26)19-6-2-1-3-7-19)32-15-14-21-20-8-4-5-9-22(20)28-23(21)16-24(32)34/h4-5,8-13,19,25,28H,1-3,6-7,14-16H2
InChIKeyMUHWPEYPYZSODI-UHFFFAOYSA-N
MW475.00 g/mol
LogP5.03
Rot. Bonds4

About 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696313) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
PubChem CID72696313
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC Name3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
SMILESO=C1Cc2[nH]c3ccccc3c2CCN1C(c1ccc(Cl)cc1)c1nnnn1C1CCCCC1
InChIInChI=1S/C26H27ClN6O/c27-18-12-10-17(11-13-18)25(26-29-30-31-33(26)19-6-2-1-3-7-19)32-15-14-21-20-8-4-5-9-22(20)28-23(21)16-24(32)34/h4-5,8-13,19,25,28H,1-3,6-7,14-16H2
InChIKeyMUHWPEYPYZSODI-UHFFFAOYSA-N
XLogP5.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.03
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-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The IUPAC name of 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696313) is 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is O=C1Cc2[nH]c3ccccc3c2CCN1C(c1ccc(Cl)cc1)c1nnnn1C1CCCCC1.
What is the InChIKey of 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
The InChIKey is MUHWPEYPYZSODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c27-18-12-10-17(11-13-18)25(26-29-30-31-33(26)19-6-2-1-3-7-19)32-15-14-21-20-8-4-5-9-22(20)28-23(21)16-24(32)34/h4-5,8-13,19,25,28H,1-3,6-7,14-16H2.
What are the key properties of 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?
3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 475.00 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).