2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one

C24H31NO — CID 102192645

IUPAC2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCCCC[C@H]1[C@H](c2ccccc2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C24H31NO/c1-5-6-8-17-21-22(18-13-9-7-10-14-18)19-15-11-12-16-20(19)25(21)23(26)24(2,3)4/h7,9-16,21-22H,5-6,8,17H2,1-4H3/t21-,22+/m0/s1
InChIKeyRZGHCBRLVWFARJ-FCHUYYIVSA-N
MW349.52 g/mol
LogP6.16
Rot. Bonds5

About 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one

2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 102192645) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID102192645
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCCCC[C@H]1[C@H](c2ccccc2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C24H31NO/c1-5-6-8-17-21-22(18-13-9-7-10-14-18)19-15-11-12-16-20(19)25(21)23(26)24(2,3)4/h7,9-16,21-22H,5-6,8,17H2,1-4H3/t21-,22+/m0/s1
InChIKeyRZGHCBRLVWFARJ-FCHUYYIVSA-N
XLogP6.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one with MolForge

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Related Compounds

tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one
CID 172643266
(2R,3R)-1,3-dimethyl-2-pentyl-2,3-dihydroindole
CID 163690232
1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
CID 20830362
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 695224
(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 44586777
(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11088537
4-butyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349114
(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 174228482
tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399047

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one (CID 102192645) is 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one is CCCCC[C@H]1[C@H](c2ccccc2)c2ccccc2N1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is RZGHCBRLVWFARJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31NO/c1-5-6-8-17-21-22(18-13-9-7-10-14-18)19-15-11-12-16-20(19)25(21)23(26)24(2,3)4/h7,9-16,21-22H,5-6,8,17H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one?
2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 349.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 102192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).