methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate

C24H22N4O5 — CID 85154174

IUPACmethyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate
SMILESC=Cc1cccc2c1C(CC(=O)N(C)C(=O)C(=[N+]=[N-])C(=O)OC)CN2C(=O)c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-4-15-11-8-12-18-20(15)17(14-28(18)22(30)16-9-6-5-7-10-16)13-19(29)27(2)23(31)21(26-25)24(32)33-3/h4-12,17H,1,13-14H2,2-3H3
InChIKeyZLVWHIJBXJLPJW-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate

methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate (PubChem CID 85154174) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate
PubChem CID85154174
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Namemethyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate
SMILESC=Cc1cccc2c1C(CC(=O)N(C)C(=O)C(=[N+]=[N-])C(=O)OC)CN2C(=O)c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-4-15-11-8-12-18-20(15)17(14-28(18)22(30)16-9-6-5-7-10-16)13-19(29)27(2)23(31)21(26-25)24(32)33-3/h4-12,17H,1,13-14H2,2-3H3
InChIKeyZLVWHIJBXJLPJW-UHFFFAOYSA-N
XLogP2.29
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate with MolForge

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Related Compounds

methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
methyl 2-[1-[3-(dimethylamino)benzoyl]-2,3-dihydroindol-3-yl]acetate
CID 110672601
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52988793
methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52904842
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
3-methoxy-N-[4-(3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 19607868
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
CID 51065339
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
CID 14427877

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate (CID 85154174) is methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate is C=Cc1cccc2c1C(CC(=O)N(C)C(=O)C(=[N+]=[N-])C(=O)OC)CN2C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate?
The InChIKey is ZLVWHIJBXJLPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-4-15-11-8-12-18-20(15)17(14-28(18)22(30)16-9-6-5-7-10-16)13-19(29)27(2)23(31)21(26-25)24(32)33-3/h4-12,17H,1,13-14H2,2-3H3.
What are the key properties of methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate?
methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate has a molecular weight of 446.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 85154174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).