[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate

C18H17NO3 — CID 7336980

IUPAC[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H17NO3/c1-12-11-15-5-3-4-6-17(15)19(12)18(21)14-7-9-16(10-8-14)22-13(2)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyTZKDHCCFFCZXON-LBPRGKRZSA-N
MW295.34 g/mol
LogP3.20
Rot. Bonds2

About [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate

[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate (PubChem CID 7336980) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate
PubChem CID7336980
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H17NO3/c1-12-11-15-5-3-4-6-17(15)19(12)18(21)14-7-9-16(10-8-14)22-13(2)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyTZKDHCCFFCZXON-LBPRGKRZSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 737594
(4-tert-butylphenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 42065881
[4-(methylamino)phenyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 62173307
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(4-propan-2-ylphenyl)methanone
CID 26910929
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28578257
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 93238246
N-tert-butyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 48845425
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26910884
5-(2-methyl-2,3-dihydroindole-1-carbonyl)-1H-pyridin-2-one
CID 43083133
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 92533173
ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one
CID 142989768

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate (CID 7336980) is [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1.
What is the InChIKey of [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate?
The InChIKey is TZKDHCCFFCZXON-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-11-15-5-3-4-6-17(15)19(12)18(21)14-7-9-16(10-8-14)22-13(2)20/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate?
[4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate has a molecular weight of 295.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 7336980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).