[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

C24H29NO4 — CID 98621035

IUPAC[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H29NO4/c1-14-21(18-5-3-4-6-19(18)25-14)22(27)15(2)29-20(26)12-23-8-16-7-17(9-23)11-24(28,10-16)13-23/h3-6,15-17,25,28H,7-13H2,1-2H3/t15-,16-,17-,23?,24?/m1/s1
InChIKeyFSPBBXIGEMEVQI-QZNMPKTDSA-N
MW395.50 g/mol
LogP4.31
Rot. Bonds5

About [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 98621035) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID98621035
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H29NO4/c1-14-21(18-5-3-4-6-19(18)25-14)22(27)15(2)29-20(26)12-23-8-16-7-17(9-23)11-24(28,10-16)13-23/h3-6,15-17,25,28H,7-13H2,1-2H3/t15-,16-,17-,23?,24?/m1/s1
InChIKeyFSPBBXIGEMEVQI-QZNMPKTDSA-N
XLogP4.31
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (CID 98621035) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is FSPBBXIGEMEVQI-QZNMPKTDSA-N. The full InChI is InChI=1S/C24H29NO4/c1-14-21(18-5-3-4-6-19(18)25-14)22(27)15(2)29-20(26)12-23-8-16-7-17(9-23)11-24(28,10-16)13-23/h3-6,15-17,25,28H,7-13H2,1-2H3/t15-,16-,17-,23?,24?/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 98621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).