methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate

C25H24N2O4 — CID 19786619

IUPACmethyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c2c1
InChIInChI=1S/C25H24N2O4/c1-31-25(30)18-7-8-21-19(13-18)20(15-27-21)23(28)9-10-24(29)22-14-17(11-12-26-22)16-5-3-2-4-6-16/h2-8,11,13,15,22,26-27H,9-10,12,14H2,1H3
InChIKeyIPWDATIHHZIPRZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.93
Rot. Bonds7

About methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate

methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate (PubChem CID 19786619) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate
PubChem CID19786619
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c2c1
InChIInChI=1S/C25H24N2O4/c1-31-25(30)18-7-8-21-19(13-18)20(15-27-21)23(28)9-10-24(29)22-14-17(11-12-26-22)16-5-3-2-4-6-16/h2-8,11,13,15,22,26-27H,9-10,12,14H2,1H3
InChIKeyIPWDATIHHZIPRZ-UHFFFAOYSA-N
XLogP3.93
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate (CID 19786619) is methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c2c1.
What is the InChIKey of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate?
The InChIKey is IPWDATIHHZIPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-31-25(30)18-7-8-21-19(13-18)20(15-27-21)23(28)9-10-24(29)22-14-17(11-12-26-22)16-5-3-2-4-6-16/h2-8,11,13,15,22,26-27H,9-10,12,14H2,1H3.
What are the key properties of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate?
methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 19786619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).