(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one

C16H22N2O — CID 40563694

IUPAC(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one
SMILESCCCN1C(=O)CN2c3ccccc3C(C)(C)[C@]12C
InChIInChI=1S/C16H22N2O/c1-5-10-17-14(19)11-18-13-9-7-6-8-12(13)15(2,3)16(17,18)4/h6-9H,5,10-11H2,1-4H3/t16-/m1/s1
InChIKeyDQYXSMHILMIXPS-MRXNPFEDSA-N
MW258.36 g/mol
LogP2.75
Rot. Bonds2

About (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one

(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one (PubChem CID 40563694) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one
PubChem CID40563694
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one
SMILESCCCN1C(=O)CN2c3ccccc3C(C)(C)[C@]12C
InChIInChI=1S/C16H22N2O/c1-5-10-17-14(19)11-18-13-9-7-6-8-12(13)15(2,3)16(17,18)4/h6-9H,5,10-11H2,1-4H3/t16-/m1/s1
InChIKeyDQYXSMHILMIXPS-MRXNPFEDSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-3-ethyl-3a,4,4,6-tetramethyl-1H-imidazo[1,2-a]indol-2-one
CID 927950
N-(3a,4,4-trimethyl-2-oxo-1H-imidazo[1,2-a]indol-3-yl)acetamide
CID 101398865
(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
CID 6975723
1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
CID 2810176
1,2,2-trimethyl-3-propylimidazolidin-4-one
CID 130711157
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
1,4,4-trimethyl-3H-quinolin-2-one
CID 14010251
1-(2-ethylphenyl)-4-methyl-3H-quinoxalin-2-one
CID 117006650
1-ethyl-3,3-dimethylspiro[indole-2,5'-pyrrolidine]-2'-one
CID 6425748
1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 17035334
dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
CID 14166374
(3aR)-4,4-dimethyl-3a-[(E)-2-(2-propoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7069769

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one?
The IUPAC name of (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one (CID 40563694) is (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one is CCCN1C(=O)CN2c3ccccc3C(C)(C)[C@]12C.
What is the InChIKey of (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one?
The InChIKey is DQYXSMHILMIXPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-10-17-14(19)11-18-13-9-7-6-8-12(13)15(2,3)16(17,18)4/h6-9H,5,10-11H2,1-4H3/t16-/m1/s1.
What are the key properties of (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one?
(3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one has a molecular weight of 258.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,4,4-trimethyl-3-propyl-1H-imidazo[1,2-a]indol-2-one is sourced from PubChem (CID 40563694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).