ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate

C33H29N3O3 — CID 59726646

IUPACethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C)cc(-c2cccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C33H29N3O3/c1-6-39-33(38)29-18-25-13-12-24(17-28(25)35-29)23-8-7-9-26(16-23)30-15-22(4)31(34-5)32(37)36(30)19-27-11-10-20(2)14-21(27)3/h7-18,35H,6,19H2,1-4H3
InChIKeyRFGDBNKNKVRLFZ-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.36
Rot. Bonds6

About ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate

ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate (PubChem CID 59726646) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
PubChem CID59726646
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Nameethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C)cc(-c2cccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C33H29N3O3/c1-6-39-33(38)29-18-25-13-12-24(17-28(25)35-29)23-8-7-9-26(16-23)30-15-22(4)31(34-5)32(37)36(30)19-27-11-10-20(2)14-21(27)3/h7-18,35H,6,19H2,1-4H3
InChIKeyRFGDBNKNKVRLFZ-UHFFFAOYSA-N
XLogP7.36
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
CID 59726370
ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
CID 59726462
6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid
CID 69233960
1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143195317
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 89274752
1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59099001
6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726333
methyl 3-cyano-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-4-carboxylate
CID 67339890
3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
CID 88910371
1-[(2,4-dimethylphenyl)methyl]-6-[3-(1H-indol-5-yl)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 152572101
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate (CID 59726646) is ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate is [C-]#[N+]c1c(C)cc(-c2cccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)c2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?
The InChIKey is RFGDBNKNKVRLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-6-39-33(38)29-18-25-13-12-24(17-28(25)35-29)23-8-7-9-26(16-23)30-15-22(4)31(34-5)32(37)36(30)19-27-11-10-20(2)14-21(27)3/h7-18,35H,6,19H2,1-4H3.
What are the key properties of ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate?
ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 59726646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).