methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate

C22H15BrN2O4 — CID 56589977

IUPACmethyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H15BrN2O4/c1-10-16(20(27)29-2)22(14-9-11(23)7-8-15(14)25-21(22)28)17-18(24-10)12-5-3-4-6-13(12)19(17)26/h3-9,24H,1-2H3,(H,25,28)
InChIKeyALOZBQMISLGQSM-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.30
Rot. Bonds1

About methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate

methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate (PubChem CID 56589977) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate.

Molecular Properties

Compound Namemethyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate
PubChem CID56589977
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Namemethyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H15BrN2O4/c1-10-16(20(27)29-2)22(14-9-11(23)7-8-15(14)25-21(22)28)17-18(24-10)12-5-3-4-6-13(12)19(17)26/h3-9,24H,1-2H3,(H,25,28)
InChIKeyALOZBQMISLGQSM-UHFFFAOYSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125777
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
CID 71654332
2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 4588254
methyl 2'-amino-5-bromo-1'-(3-chloro-4-methylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23742831
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
5'-chloro-12-methylspiro[14-oxa-13,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaene-10,3'-1H-indole]-2',8-dione
CID 137279409
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
3-O'-(2-methoxyethyl) 3-O-methyl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056050
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783

Frequently Asked Questions

What is the IUPAC name of methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate?
The IUPAC name of methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate (CID 56589977) is methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate.
What is the SMILES notation for methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate?
The canonical SMILES for methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate?
The InChIKey is ALOZBQMISLGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c1-10-16(20(27)29-2)22(14-9-11(23)7-8-15(14)25-21(22)28)17-18(24-10)12-5-3-4-6-13(12)19(17)26/h3-9,24H,1-2H3,(H,25,28).
What are the key properties of methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate?
methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate has a molecular weight of 451.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate is sourced from PubChem (CID 56589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).