3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile

C28H30ClN3O — CID 153386579

IUPAC3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile
SMILESCc1c(C(=O)C/N=C/CCCC2CCC2)c2ccc(CCC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O/c1-20-28(27(33)19-31-17-3-2-6-21-7-4-8-21)25-15-10-22(9-5-16-30)18-26(25)32(20)24-13-11-23(29)12-14-24/h10-15,17-18,21H,2-9,19H2,1H3/b31-17+
InChIKeyUNBKKXOPDLFURV-KBVAKVRCSA-N
MW460.02 g/mol
LogP7.27
Rot. Bonds10

About 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile

3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile (PubChem CID 153386579) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile
PubChem CID153386579
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile
SMILESCc1c(C(=O)C/N=C/CCCC2CCC2)c2ccc(CCC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O/c1-20-28(27(33)19-31-17-3-2-6-21-7-4-8-21)25-15-10-22(9-5-16-30)18-26(25)32(20)24-13-11-23(29)12-14-24/h10-15,17-18,21H,2-9,19H2,1H3/b31-17+
InChIKeyUNBKKXOPDLFURV-KBVAKVRCSA-N
XLogP7.27
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile (CID 153386579) is 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile is Cc1c(C(=O)C/N=C/CCCC2CCC2)c2ccc(CCC#N)cc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile?
The InChIKey is UNBKKXOPDLFURV-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H30ClN3O/c1-20-28(27(33)19-31-17-3-2-6-21-7-4-8-21)25-15-10-22(9-5-16-30)18-26(25)32(20)24-13-11-23(29)12-14-24/h10-15,17-18,21H,2-9,19H2,1H3/b31-17+.
What are the key properties of 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile?
3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile has a molecular weight of 460.02 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile is sourced from PubChem (CID 153386579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).