methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C28H29N3O4 — CID 58307063

IUPACmethyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc3ccccc3n2Cc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H29N3O4/c1-34-28(33)21-13-11-19(12-14-21)16-29-26(32)25-15-22-9-5-6-10-24(22)31(25)17-23-18-35-27(30-23)20-7-3-2-4-8-20/h2-10,15,18-19,21H,11-14,16-17H2,1H3,(H,29,32)
InChIKeyMOURVPYEFFTXNE-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.05
Rot. Bonds7

About methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58307063) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58307063
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namemethyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc3ccccc3n2Cc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H29N3O4/c1-34-28(33)21-13-11-19(12-14-21)16-29-26(32)25-15-22-9-5-6-10-24(22)31(25)17-23-18-35-27(30-23)20-7-3-2-4-8-20/h2-10,15,18-19,21H,11-14,16-17H2,1H3,(H,29,32)
InChIKeyMOURVPYEFFTXNE-UHFFFAOYSA-N
XLogP5.05
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58307063) is methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc3ccccc3n2Cc2coc(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MOURVPYEFFTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-28(33)21-13-11-19(12-14-21)16-29-26(32)25-15-22-9-5-6-10-24(22)31(25)17-23-18-35-27(30-23)20-7-3-2-4-8-20/h2-10,15,18-19,21H,11-14,16-17H2,1H3,(H,29,32).
What are the key properties of methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58307063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).