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

C27H23NO3 — CID 7786546

IUPAC[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C27H23NO3/c1-17-15-21-11-5-8-14-24(21)28(17)26(29)18(2)31-27(30)25-22-12-6-3-9-19(22)16-20-10-4-7-13-23(20)25/h3-14,16-18H,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyAGDNOEGERJVBLU-ZWKOTPCHSA-N
MW409.49 g/mol
LogP5.52
Rot. Bonds3

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

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786546) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786546
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C27H23NO3/c1-17-15-21-11-5-8-14-24(21)28(17)26(29)18(2)31-27(30)25-22-12-6-3-9-19(22)16-20-10-4-7-13-23(20)25/h3-14,16-18H,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyAGDNOEGERJVBLU-ZWKOTPCHSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.52
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

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889550
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 5161370
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786581
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373194
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 42887399
2-O-methyl 6-O-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 97024884

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786546) is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is AGDNOEGERJVBLU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H23NO3/c1-17-15-21-11-5-8-14-24(21)28(17)26(29)18(2)31-27(30)25-22-12-6-3-9-19(22)16-20-10-4-7-13-23(20)25/h3-14,16-18H,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).