[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate

C26H21NO3 — CID 7786581

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H21NO3/c1-17(25(28)27-15-14-18-8-4-7-13-23(18)27)30-26(29)24-21-11-5-2-9-19(21)16-20-10-3-6-12-22(20)24/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyWHIDJIBAJIZPNC-KRWDZBQOSA-N
MW395.46 g/mol
LogP5.13
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786581) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786581
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H21NO3/c1-17(25(28)27-15-14-18-8-4-7-13-23(18)27)30-26(29)24-21-11-5-2-9-19(21)16-20-10-3-6-12-22(20)24/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyWHIDJIBAJIZPNC-KRWDZBQOSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6915560
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277067
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786546
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549867
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786581) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is WHIDJIBAJIZPNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21NO3/c1-17(25(28)27-15-14-18-8-4-7-13-23(18)27)30-26(29)24-21-11-5-2-9-19(21)16-20-10-3-6-12-22(20)24/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).