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

C27H28ClN3O3 — CID 147453669

IUPAC3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
SMILESCOCC1=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)CC(C)=C1
InChIInChI=1S/C27H28ClN3O3/c1-16(2)31-14-23(28)26-21(10-19(11-24(26)31)18-6-5-7-29-12-18)27(33)30-13-22-20(15-34-4)8-17(3)9-25(22)32/h5-8,10-12,14,16H,9,13,15H2,1-4H3,(H,30,33)
InChIKeyDYNZDMDHLLKWNK-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.53
Rot. Bonds7

About 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

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 (PubChem CID 147453669) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
PubChem CID147453669
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
SMILESCOCC1=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)CC(C)=C1
InChIInChI=1S/C27H28ClN3O3/c1-16(2)31-14-23(28)26-21(10-19(11-24(26)31)18-6-5-7-29-12-18)27(33)30-13-22-20(15-34-4)8-17(3)9-25(22)32/h5-8,10-12,14,16H,9,13,15H2,1-4H3,(H,30,33)
InChIKeyDYNZDMDHLLKWNK-UHFFFAOYSA-N
XLogP5.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(trifluoromethyl)-3-pyridinyl]indole-4-carboxamide
CID 54670730
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-[(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
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
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-pyridin-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 71543548
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]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 162159327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1=C(CNC(=O)c2cc(-c3cccnc3)cc3c2c(Cl)cn3C(C)C)C(=O)CC(C)=C1.
What is the InChIKey of 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?
The InChIKey is DYNZDMDHLLKWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-16(2)31-14-23(28)26-21(10-19(11-24(26)31)18-6-5-7-29-12-18)27(33)30-13-22-20(15-34-4)8-17(3)9-25(22)32/h5-8,10-12,14,16H,9,13,15H2,1-4H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 477.99 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147453669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).