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

C26H26ClN3O2 — CID 158969589

IUPAC3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)C1
InChIInChI=1S/C26H26ClN3O2/c1-15(2)30-14-22(27)25-20(10-19(11-23(25)30)18-6-5-7-28-12-18)26(32)29-13-21-17(4)8-16(3)9-24(21)31/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,29,32)
InChIKeyJNQCXNJLVUCTHN-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.90
Rot. Bonds5

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

3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide (PubChem CID 158969589) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
PubChem CID158969589
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)C1
InChIInChI=1S/C26H26ClN3O2/c1-15(2)30-14-22(27)25-20(10-19(11-23(25)30)18-6-5-7-28-12-18)26(32)29-13-21-17(4)8-16(3)9-24(21)31/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,29,32)
InChIKeyJNQCXNJLVUCTHN-UHFFFAOYSA-N
XLogP5.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
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
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 71269175
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
N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
CID 122448489
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-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67466111
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(6-pyrrolidin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 54670447
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
CID 146777460
N-[(6-amino-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67468527

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide?
The IUPAC name of 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) is 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)C1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide?
The InChIKey is JNQCXNJLVUCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-15(2)30-14-22(27)25-20(10-19(11-23(25)30)18-6-5-7-28-12-18)26(32)29-13-21-17(4)8-16(3)9-24(21)31/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,29,32).
What are the key properties of 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide?
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide is sourced from PubChem (CID 158969589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).