2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile

C25H23ClN2O3 — CID 146494287

IUPAC2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile
SMILESCc1cc(C#N)cc2c1C=C(C(=O)c1c(Cl)ccc(C(=O)N3CCOCC3)c1C)C2C
InChIInChI=1S/C25H23ClN2O3/c1-14-10-17(13-27)11-20-15(2)21(12-19(14)20)24(29)23-16(3)18(4-5-22(23)26)25(30)28-6-8-31-9-7-28/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyJMVLKPQETOYLKU-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.68
Rot. Bonds3

About 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile

2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile (PubChem CID 146494287) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile.

Molecular Properties

Compound Name2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile
PubChem CID146494287
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile
SMILESCc1cc(C#N)cc2c1C=C(C(=O)c1c(Cl)ccc(C(=O)N3CCOCC3)c1C)C2C
InChIInChI=1S/C25H23ClN2O3/c1-14-10-17(13-27)11-20-15(2)21(12-19(14)20)24(29)23-16(3)18(4-5-22(23)26)25(30)28-6-8-31-9-7-28/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyJMVLKPQETOYLKU-UHFFFAOYSA-N
XLogP4.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
2-(4-cyanoanilino)-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]acetamide
CID 48501237
4-chloro-N-(3-chloro-4-methylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 27258307
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
(2-methyl-3-piperidin-4-ylphenyl)-morpholin-4-ylmethanone
CID 171362080
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
1-[(2,4-dichlorophenyl)methyl]-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569614
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile?
The IUPAC name of 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile (CID 146494287) is 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile.
What is the SMILES notation for 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile?
The canonical SMILES for 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile is Cc1cc(C#N)cc2c1C=C(C(=O)c1c(Cl)ccc(C(=O)N3CCOCC3)c1C)C2C.
What is the InChIKey of 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile?
The InChIKey is JMVLKPQETOYLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-14-10-17(13-27)11-20-15(2)21(12-19(14)20)24(29)23-16(3)18(4-5-22(23)26)25(30)28-6-8-31-9-7-28/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile?
2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile has a molecular weight of 434.92 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile is sourced from PubChem (CID 146494287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).