N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide

C27H30N4O2 — CID 162159327

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3cnc(C)nc3)cc3c(C(C)C)cn(C)c23)C(=O)C1
InChIInChI=1S/C27H30N4O2/c1-15(2)24-14-31(6)26-21(24)9-19(20-11-28-18(5)29-12-20)10-22(26)27(33)30-13-23-17(4)7-16(3)8-25(23)32/h7,9-12,14-15H,8,13H2,1-6H3,(H,30,33)
InChIKeyZMGNKHVCMMNCTL-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.03
Rot. Bonds5

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide (PubChem CID 162159327) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
PubChem CID162159327
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3cnc(C)nc3)cc3c(C(C)C)cn(C)c23)C(=O)C1
InChIInChI=1S/C27H30N4O2/c1-15(2)24-14-31(6)26-21(24)9-19(20-11-28-18(5)29-12-20)10-22(26)27(33)30-13-23-17(4)7-16(3)8-25(23)32/h7,9-12,14-15H,8,13H2,1-6H3,(H,30,33)
InChIKeyZMGNKHVCMMNCTL-UHFFFAOYSA-N
XLogP5.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 67816378
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
CID 148904479
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 147382710
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[6-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 147011388
1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide
CID 161313832
tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 157158869
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
CID 153173662
N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 161096713
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
CID 146777460
5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
CID 157149315
3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 147453669

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide (CID 162159327) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide is CC1=CC(C)=C(CNC(=O)c2cc(-c3cnc(C)nc3)cc3c(C(C)C)cn(C)c23)C(=O)C1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide?
The InChIKey is ZMGNKHVCMMNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-15(2)24-14-31(6)26-21(24)9-19(20-11-28-18(5)29-12-20)10-22(26)27(33)30-13-23-17(4)7-16(3)8-25(23)32/h7,9-12,14-15H,8,13H2,1-6H3,(H,30,33).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide is sourced from PubChem (CID 162159327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).