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

C25H24N2O4 — CID 19786616

IUPACmethyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C25H24N2O4/c1-31-25(30)18-8-5-9-20-24(18)19(15-27-20)22(28)10-11-23(29)21-14-17(12-13-26-21)16-6-3-2-4-7-16/h2-9,12,15,21,26-27H,10-11,13-14H2,1H3
InChIKeyZIXNSALEMOLJLQ-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-4-carboxylate

methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate (PubChem CID 19786616) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate
PubChem CID19786616
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-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C25H24N2O4/c1-31-25(30)18-8-5-9-20-24(18)19(15-27-20)22(28)10-11-23(29)21-14-17(12-13-26-21)16-6-3-2-4-7-16/h2-9,12,15,21,26-27H,10-11,13-14H2,1H3
InChIKeyZIXNSALEMOLJLQ-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

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

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Related Compounds

methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
1-(4-methoxy-1H-indol-3-yl)butan-1-one
CID 83163491
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
CID 18993213
5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
CID 19786779
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
1-(4-methyl-1H-indol-3-yl)pentan-1-one
CID 43163359

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-4-carboxylate?
The IUPAC name of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate (CID 19786616) is methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(C(=O)CCC(=O)C3CC(c4ccccc4)=CCN3)c12.
What is the InChIKey of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate?
The InChIKey is ZIXNSALEMOLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-31-25(30)18-8-5-9-20-24(18)19(15-27-20)22(28)10-11-23(29)21-14-17(12-13-26-21)16-6-3-2-4-7-16/h2-9,12,15,21,26-27H,10-11,13-14H2,1H3.
What are the key properties of methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate?
methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-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-4-carboxylate is sourced from PubChem (CID 19786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).