(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C22H23BrN2O — CID 27235633

IUPAC(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@H]1CN2c3ccccc3C(C)(C)[C@@]2(/C=C/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C22H23BrN2O/c1-15-14-25-19-7-5-4-6-18(19)21(2,3)22(25,24-20(15)26)13-12-16-8-10-17(23)11-9-16/h4-13,15H,14H2,1-3H3,(H,24,26)/b13-12+/t15-,22-/m0/s1
InChIKeyCGYITOVXPZRNNO-KJWNDFCESA-N
MW411.34 g/mol
LogP4.72
Rot. Bonds2

About (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 27235633) has the molecular formula C22H23BrN2O and a molecular weight of 411.34 g/mol. Its IUPAC name is (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID27235633
Molecular FormulaC22H23BrN2O
Molecular Weight411.34 g/mol
Exact Mass410.10
IUPAC Name(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@H]1CN2c3ccccc3C(C)(C)[C@@]2(/C=C/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C22H23BrN2O/c1-15-14-25-19-7-5-4-6-18(19)21(2,3)22(25,24-20(15)26)13-12-16-8-10-17(23)11-9-16/h4-13,15H,14H2,1-3H3,(H,24,26)/b13-12+/t15-,22-/m0/s1
InChIKeyCGYITOVXPZRNNO-KJWNDFCESA-N
XLogP4.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 27235633) is (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is C[C@H]1CN2c3ccccc3C(C)(C)[C@@]2(/C=C/c2ccc(Br)cc2)NC1=O.
What is the InChIKey of (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is CGYITOVXPZRNNO-KJWNDFCESA-N. The full InChI is InChI=1S/C22H23BrN2O/c1-15-14-25-19-7-5-4-6-18(19)21(2,3)22(25,24-20(15)26)13-12-16-8-10-17(23)11-9-16/h4-13,15H,14H2,1-3H3,(H,24,26)/b13-12+/t15-,22-/m0/s1.
What are the key properties of (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 411.34 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 27235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).