7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one

C24H24ClN5O3 — CID 139437950

IUPAC7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one
SMILES[H]/N=C(\C1CCC1)n1/c(=N/[H])c(=O)[nH]c2cc(C(=O)N3CCc4cc(Cl)ccc43)c(COC)cc21
InChIInChI=1S/C24H24ClN5O3/c1-33-12-15-10-20-18(28-23(31)22(27)30(20)21(26)13-3-2-4-13)11-17(15)24(32)29-8-7-14-9-16(25)5-6-19(14)29/h5-6,9-11,13,26-27H,2-4,7-8,12H2,1H3,(H,28,31)/b26-21+,27-22+
InChIKeyMTJDRHOPIUPARB-ZVKGZHONSA-N
MW465.94 g/mol
LogP3.44
Rot. Bonds4

About 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one

7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one (PubChem CID 139437950) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one
PubChem CID139437950
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one
SMILES[H]/N=C(\C1CCC1)n1/c(=N/[H])c(=O)[nH]c2cc(C(=O)N3CCc4cc(Cl)ccc43)c(COC)cc21
InChIInChI=1S/C24H24ClN5O3/c1-33-12-15-10-20-18(28-23(31)22(27)30(20)21(26)13-3-2-4-13)11-17(15)24(32)29-8-7-14-9-16(25)5-6-19(14)29/h5-6,9-11,13,26-27H,2-4,7-8,12H2,1H3,(H,28,31)/b26-21+,27-22+
InChIKeyMTJDRHOPIUPARB-ZVKGZHONSA-N
XLogP3.44
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-(5-chloro-2,3-dihydroindole-1-carbonyl)-1-(cyclopropylmethyl)-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575332
7-(5-chloro-2,3-dihydroindole-1-carbonyl)-1-[cyclopropyl(fluoro)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 46910314
7-(5-chloro-2,3-dihydroindole-1-carbonyl)-8-fluoro-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 56928918
8-chloro-7-(5-chloro-2,3-dihydroindole-1-carbonyl)-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one;hydrochloride
CID 160864509
3-[2-(5-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1H-quinolin-2-one
CID 167947111
5-(5-chloro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 110742298
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10498917
7-(2,3-dihydroindole-1-carbonyl)-4-ethyl-1H-quinoxaline-2,3-dione
CID 26681014
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
7-(5-chloro-2,3-dihydroindole-1-carbonyl)-6-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58574988
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 86929717

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one?
The IUPAC name of 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one (CID 139437950) is 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one is [H]/N=C(\C1CCC1)n1/c(=N/[H])c(=O)[nH]c2cc(C(=O)N3CCc4cc(Cl)ccc43)c(COC)cc21.
What is the InChIKey of 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one?
The InChIKey is MTJDRHOPIUPARB-ZVKGZHONSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-33-12-15-10-20-18(28-23(31)22(27)30(20)21(26)13-3-2-4-13)11-17(15)24(32)29-8-7-14-9-16(25)5-6-19(14)29/h5-6,9-11,13,26-27H,2-4,7-8,12H2,1H3,(H,28,31)/b26-21+,27-22+.
What are the key properties of 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one?
7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one has a molecular weight of 465.94 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2,3-dihydroindole-1-carbonyl)-4-(cyclobutanecarboximidoyl)-3-imino-6-(methoxymethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 139437950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).