(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C28H27N3O — CID 162924100

IUPAC(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCn1c2ccccc2c2cc(C=C[C@]34NC(=O)CCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C28H27N3O/c1-27(2)22-9-5-7-11-25(22)31-17-15-26(32)29-28(27,31)16-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)30(24)3/h4-14,16,18H,15,17H2,1-3H3,(H,29,32)/t28-/m0/s1
InChIKeySLJVMWRNYMHJGP-NDEPHWFRSA-N
MW421.54 g/mol
LogP5.36
Rot. Bonds2

About (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 162924100) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID162924100
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCn1c2ccccc2c2cc(C=C[C@]34NC(=O)CCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C28H27N3O/c1-27(2)22-9-5-7-11-25(22)31-17-15-26(32)29-28(27,31)16-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)30(24)3/h4-14,16,18H,15,17H2,1-3H3,(H,29,32)/t28-/m0/s1
InChIKeySLJVMWRNYMHJGP-NDEPHWFRSA-N
XLogP5.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8,10,10-trimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3832558
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aR)-10,10-dimethyl-10a-[2-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163023687
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163089766
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004
4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
CID 68566437
methyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
CID 162846181
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102
10a-[2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4561562

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 162924100) is (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is Cn1c2ccccc2c2cc(C=C[C@]34NC(=O)CCN3c3ccccc3C4(C)C)ccc21.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is SLJVMWRNYMHJGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27N3O/c1-27(2)22-9-5-7-11-25(22)31-17-15-26(32)29-28(27,31)16-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)30(24)3/h4-14,16,18H,15,17H2,1-3H3,(H,29,32)/t28-/m0/s1.
What are the key properties of (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 421.54 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 162924100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).