(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one

C22H24N2O — CID 41031698

IUPAC(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C22H24N2O/c1-4-5-14-24-21(16-10-6-7-11-17(16)22(24)25)20-15(2)23(3)19-13-9-8-12-18(19)20/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1
InChIKeyPKWQHYZIJZWOED-NRFANRHFSA-N
MW332.45 g/mol
LogP4.83
Rot. Bonds4

About (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one

(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one (PubChem CID 41031698) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
PubChem CID41031698
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C22H24N2O/c1-4-5-14-24-21(16-10-6-7-11-17(16)22(24)25)20-15(2)23(3)19-13-9-8-12-18(19)20/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1
InChIKeyPKWQHYZIJZWOED-NRFANRHFSA-N
XLogP4.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031763
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-diethylpropanamide
CID 3966369

Frequently Asked Questions

What is the IUPAC name of (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one (CID 41031698) is (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12.
What is the InChIKey of (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The InChIKey is PKWQHYZIJZWOED-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O/c1-4-5-14-24-21(16-10-6-7-11-17(16)22(24)25)20-15(2)23(3)19-13-9-8-12-18(19)20/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).