[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C23H29NO4 — CID 124839053

IUPAC[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C23H29NO4/c1-14-7-18-5-3-4-6-19(18)24(14)20(25)15(2)28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)13-22/h3-6,14-17,27H,7-13H2,1-2H3/t14-,15+,16-,17-,22?,23?/m1/s1
InChIKeyRRBUZVIAIQMHFL-YPQBMTHKSA-N
MW383.49 g/mol
LogP3.23
Rot. Bonds3

About [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 124839053) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID124839053
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C23H29NO4/c1-14-7-18-5-3-4-6-19(18)24(14)20(25)15(2)28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)13-22/h3-6,14-17,27H,7-13H2,1-2H3/t14-,15+,16-,17-,22?,23?/m1/s1
InChIKeyRRBUZVIAIQMHFL-YPQBMTHKSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229562
[(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] 2-phenylacetate
CID 7874744
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146703
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786546
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
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
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676224

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 124839053) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is RRBUZVIAIQMHFL-YPQBMTHKSA-N. The full InChI is InChI=1S/C23H29NO4/c1-14-7-18-5-3-4-6-19(18)24(14)20(25)15(2)28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)13-22/h3-6,14-17,27H,7-13H2,1-2H3/t14-,15+,16-,17-,22?,23?/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 124839053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).