(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C21H20BrN3O3 — CID 41003741

IUPAC(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@@]21/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20BrN3O3/c1-20(2)17-13-15(22)6-7-18(17)24-11-9-19(26)23-21(20,24)10-8-14-4-3-5-16(12-14)25(27)28/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,26)/b10-8+/t21-/m0/s1
InChIKeyYTIDZAJDSWRMEB-DJGBTNNQSA-N
MW442.31 g/mol
LogP4.38
Rot. Bonds3

About (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 41003741) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID41003741
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@@]21/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20BrN3O3/c1-20(2)17-13-15(22)6-7-18(17)24-11-9-19(26)23-21(20,24)10-8-14-4-3-5-16(12-14)25(27)28/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,26)/b10-8+/t21-/m0/s1
InChIKeyYTIDZAJDSWRMEB-DJGBTNNQSA-N
XLogP4.38
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162912209
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078143
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4892320
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3604002
8,10,10-trimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3832558
(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 171156872
10a-[2-(2,3-dimethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836957
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382

Frequently Asked Questions

What is the IUPAC name of (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 41003741) is (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@@]21/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is YTIDZAJDSWRMEB-DJGBTNNQSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-20(2)17-13-15(22)6-7-18(17)24-11-9-19(26)23-21(20,24)10-8-14-4-3-5-16(12-14)25(27)28/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,26)/b10-8+/t21-/m0/s1.
What are the key properties of (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 442.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 41003741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).