ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate

C30H29NO3 — CID 122380214

IUPACethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate
SMILESCCOC(=O)C1=C2[C@@H](CCN2C(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C30H29NO3/c1-2-34-30(33)27-26(32)20-25(21-12-6-3-7-13-21)24-18-19-31(29(24)27)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25+/m0/s1
InChIKeyWYGKRUXNPFBGMS-LOSJGSFVSA-N
MW451.57 g/mol
LogP5.67
Rot. Bonds6

About ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate

ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate (PubChem CID 122380214) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate
PubChem CID122380214
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Nameethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate
SMILESCCOC(=O)C1=C2[C@@H](CCN2C(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C30H29NO3/c1-2-34-30(33)27-26(32)20-25(21-12-6-3-7-13-21)24-18-19-31(29(24)27)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25+/m0/s1
InChIKeyWYGKRUXNPFBGMS-LOSJGSFVSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate?
The IUPAC name of ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate (CID 122380214) is ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate.
What is the SMILES notation for ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate?
The canonical SMILES for ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate is CCOC(=O)C1=C2[C@@H](CCN2C(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)CC1=O.
What is the InChIKey of ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate?
The InChIKey is WYGKRUXNPFBGMS-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H29NO3/c1-2-34-30(33)27-26(32)20-25(21-12-6-3-7-13-21)24-18-19-31(29(24)27)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25+/m0/s1.
What are the key properties of ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate?
ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate is sourced from PubChem (CID 122380214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).