8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C14H17BrN2O — CID 3604002

IUPAC8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2cc(Br)ccc2N2CCC(=O)NC21C
InChIInChI=1S/C14H17BrN2O/c1-13(2)10-8-9(15)4-5-11(10)17-7-6-12(18)16-14(13,17)3/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyVURFTIXVCIJNRF-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.78
Rot. Bonds

About 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 3604002) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID3604002
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2cc(Br)ccc2N2CCC(=O)NC21C
InChIInChI=1S/C14H17BrN2O/c1-13(2)10-8-9(15)4-5-11(10)17-7-6-12(18)16-14(13,17)3/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyVURFTIXVCIJNRF-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 3604002) is 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2cc(Br)ccc2N2CCC(=O)NC21C.
What is the InChIKey of 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is VURFTIXVCIJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-13(2)10-8-9(15)4-5-11(10)17-7-6-12(18)16-14(13,17)3/h4-5,8H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 309.21 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10,10,10a-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 3604002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).