6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile

C18H17BrN6O3 — CID 102257396

IUPAC6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile
SMILESCC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc(Br)cc43)C(C#N)=C(N)N2C1
InChIInChI=1S/C18H17BrN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26)
InChIKeyZMNFUEUFLDOOCK-UHFFFAOYSA-N
MW445.28 g/mol
LogP1.72
Rot. Bonds1

About 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile

6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile (PubChem CID 102257396) has the molecular formula C18H17BrN6O3 and a molecular weight of 445.28 g/mol. Its IUPAC name is 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile.

Molecular Properties

Compound Name6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile
PubChem CID102257396
Molecular FormulaC18H17BrN6O3
Molecular Weight445.28 g/mol
Exact Mass444.05
IUPAC Name6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile
SMILESCC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc(Br)cc43)C(C#N)=C(N)N2C1
InChIInChI=1S/C18H17BrN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26)
InChIKeyZMNFUEUFLDOOCK-UHFFFAOYSA-N
XLogP1.72
TPSA137.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5'-amino-5-methyl-8'-nitro-2-oxospiro[1H-indole-3,7'-2,3-dihydro-1H-imidazo[1,2-a]pyridine]-6'-carbonitrile
CID 127025337
2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23832833
2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile
CID 127025340
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263

Frequently Asked Questions

What is the IUPAC name of 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile?
The IUPAC name of 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile (CID 102257396) is 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile.
What is the SMILES notation for 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile?
The canonical SMILES for 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile is CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc(Br)cc43)C(C#N)=C(N)N2C1.
What is the InChIKey of 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile?
The InChIKey is ZMNFUEUFLDOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26).
What are the key properties of 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile?
6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile has a molecular weight of 445.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile is sourced from PubChem (CID 102257396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).