4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

C29H27N5O2 — CID 21250219

IUPAC4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCc6ccccc65)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-33-25-11-10-21(29(13-14-29)28(36)34-15-12-19-4-2-3-5-24(19)34)17-22(25)32-23(27(33)35)16-18-6-8-20(9-7-18)26(30)31/h2-11,17H,12-16H2,1H3,(H3,30,31)
InChIKeyBGOWPIODBXGOFM-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.43
Rot. Bonds5

About 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (PubChem CID 21250219) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
PubChem CID21250219
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCc6ccccc65)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-33-25-11-10-21(29(13-14-29)28(36)34-15-12-19-4-2-3-5-24(19)34)17-22(25)32-23(27(33)35)16-18-6-8-20(9-7-18)26(30)31/h2-11,17H,12-16H2,1H3,(H3,30,31)
InChIKeyBGOWPIODBXGOFM-UHFFFAOYSA-N
XLogP3.43
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate
CID 21250206
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
CID 21250205
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
2,3-dihydroindol-1-yl-[1-(4-methylphenyl)cyclopropyl]methanone
CID 113198266
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
CID 21250359
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 113198897
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
4-(2,3-dihydroindol-1-yl)benzenecarboximidamide;hydrochloride
CID 47002856

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (CID 21250219) is 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCc6ccccc65)CC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The InChIKey is BGOWPIODBXGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-33-25-11-10-21(29(13-14-29)28(36)34-15-12-19-4-2-3-5-24(19)34)17-22(25)32-23(27(33)35)16-18-6-8-20(9-7-18)26(30)31/h2-11,17H,12-16H2,1H3,(H3,30,31).
What are the key properties of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide has a molecular weight of 477.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 21250219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).