benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate

C23H25NO3 — CID 10861407

IUPACbenzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESO=C1CC[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H25NO3/c25-20-12-11-19-13-22(23(26)27-16-18-9-5-2-6-10-18)24(21(19)14-20)15-17-7-3-1-4-8-17/h1-10,19,21-22H,11-16H2/t19-,21-,22+/m1/s1
InChIKeyNZZOYIBQDBXYNF-FCEUIQTBSA-N
MW363.46 g/mol
LogP3.74
Rot. Bonds5

About benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate

benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 10861407) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID10861407
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namebenzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESO=C1CC[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H25NO3/c25-20-12-11-19-13-22(23(26)27-16-18-9-5-2-6-10-18)24(21(19)14-20)15-17-7-3-1-4-8-17/h1-10,19,21-22H,11-16H2/t19-,21-,22+/m1/s1
InChIKeyNZZOYIBQDBXYNF-FCEUIQTBSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate?
The IUPAC name of benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate (CID 10861407) is benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate?
The canonical SMILES for benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate is O=C1CC[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is NZZOYIBQDBXYNF-FCEUIQTBSA-N. The full InChI is InChI=1S/C23H25NO3/c25-20-12-11-19-13-22(23(26)27-16-18-9-5-2-6-10-18)24(21(19)14-20)15-17-7-3-1-4-8-17/h1-10,19,21-22H,11-16H2/t19-,21-,22+/m1/s1.
What are the key properties of benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate?
benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aR,7aR)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 10861407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).