methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

C32H34N2O3 — CID 69003819

IUPACmethyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESC=Cc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C32H34N2O3/c1-5-28-30(24-11-7-6-8-12-24)27-18-17-26(32(36)37-4)21-29(27)34(28)20-10-9-19-33-31(35)25-15-13-23(14-16-25)22(2)3/h5-8,11-18,21-22H,1,9-10,19-20H2,2-4H3,(H,33,35)
InChIKeyCFEVUZLYTSGULR-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.07
Rot. Bonds10

About methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (PubChem CID 69003819) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
PubChem CID69003819
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Namemethyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESC=Cc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C32H34N2O3/c1-5-28-30(24-11-7-6-8-12-24)27-18-17-26(32(36)37-4)21-29(27)34(28)20-10-9-19-33-31(35)25-15-13-23(14-16-25)22(2)3/h5-8,11-18,21-22H,1,9-10,19-20H2,2-4H3,(H,33,35)
InChIKeyCFEVUZLYTSGULR-UHFFFAOYSA-N
XLogP7.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The IUPAC name of methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (CID 69003819) is methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is C=Cc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The InChIKey is CFEVUZLYTSGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-5-28-30(24-11-7-6-8-12-24)27-18-17-26(32(36)37-4)21-29(27)34(28)20-10-9-19-33-31(35)25-15-13-23(14-16-25)22(2)3/h5-8,11-18,21-22H,1,9-10,19-20H2,2-4H3,(H,33,35).
What are the key properties of methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is sourced from PubChem (CID 69003819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).