4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide

C28H31N3O2 — CID 135294888

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide
SMILESCc1noc(C)c1-c1ccc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCCCC3)c2c1
InChIInChI=1S/C28H31N3O2/c1-18-26(19(2)33-30-18)22-11-12-23-24(20-7-9-21(10-8-20)27(29)32)16-31(25(23)15-22)17-28(3)13-5-4-6-14-28/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,29,32)
InChIKeyUNNGRLBBUTUZTB-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.65
Rot. Bonds5

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide (PubChem CID 135294888) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide
PubChem CID135294888
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide
SMILESCc1noc(C)c1-c1ccc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCCCC3)c2c1
InChIInChI=1S/C28H31N3O2/c1-18-26(19(2)33-30-18)22-11-12-23-24(20-7-9-21(10-8-20)27(29)32)16-31(25(23)15-22)17-28(3)13-5-4-6-14-28/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,29,32)
InChIKeyUNNGRLBBUTUZTB-UHFFFAOYSA-N
XLogP6.65
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide (CID 135294888) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide is Cc1noc(C)c1-c1ccc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCCCC3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide?
The InChIKey is UNNGRLBBUTUZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18-26(19(2)33-30-18)22-11-12-23-24(20-7-9-21(10-8-20)27(29)32)16-31(25(23)15-22)17-28(3)13-5-4-6-14-28/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,29,32).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide is sourced from PubChem (CID 135294888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).