(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C22H21N3O — CID 2003217

IUPAC(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O/c1-21(2)17-8-4-6-10-19(17)25-14-20(26)24-22(21,25)12-11-15-13-23-18-9-5-3-7-16(15)18/h3-13,23H,14H2,1-2H3,(H,24,26)/b12-11+/t22-/m0/s1
InChIKeyWCUQBPHRWXOCRN-LEQVUBRHSA-N
MW343.43 g/mol
LogP3.81
Rot. Bonds2

About (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 2003217) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID2003217
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O/c1-21(2)17-8-4-6-10-19(17)25-14-20(26)24-22(21,25)12-11-15-13-23-18-9-5-3-7-16(15)18/h3-13,23H,14H2,1-2H3,(H,24,26)/b12-11+/t22-/m0/s1
InChIKeyWCUQBPHRWXOCRN-LEQVUBRHSA-N
XLogP3.81
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3a-[2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 3553271
3a-[2-(2-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 3804565
(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 1274042
(3aR)-4,4-dimethyl-3a-[(E)-2-(2-propoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7069769
3a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6286459
3a-[2-(2-fluorophenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 4887764
(10aS)-10a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2023796
(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6570470
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aS)-10a-[(E)-2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7367758
10a-[2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4561562
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 2003217) is (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is WCUQBPHRWXOCRN-LEQVUBRHSA-N. The full InChI is InChI=1S/C22H21N3O/c1-21(2)17-8-4-6-10-19(17)25-14-20(26)24-22(21,25)12-11-15-13-23-18-9-5-3-7-16(15)18/h3-13,23H,14H2,1-2H3,(H,24,26)/b12-11+/t22-/m0/s1.
What are the key properties of (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 343.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 2003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).