dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H28N4O4 — CID 168642430

IUPACdimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)21-14-17-13-18(11-12-20(17)31-21)32-24(27(34)36-5)23(26(33)35-4)22(19(15-29)25(32)30)16-9-7-6-8-10-16/h6-14,22,31H,30H2,1-5H3
InChIKeyOLQGEZUIGPTFFD-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.36
Rot. Bonds4

About dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642430) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642430
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namedimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)21-14-17-13-18(11-12-20(17)31-21)32-24(27(34)36-5)23(26(33)35-4)22(19(15-29)25(32)30)16-9-7-6-8-10-16/h6-14,22,31H,30H2,1-5H3
InChIKeyOLQGEZUIGPTFFD-UHFFFAOYSA-N
XLogP4.36
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641789
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645128

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642430) is dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is OLQGEZUIGPTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-28(2,3)21-14-17-13-18(11-12-20(17)31-21)32-24(27(34)36-5)23(26(33)35-4)22(19(15-29)25(32)30)16-9-7-6-8-10-16/h6-14,22,31H,30H2,1-5H3.
What are the key properties of dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).