3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one

C29H32N2O — CID 11826034

IUPAC3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one
SMILESCC/C=C/C=C/C1(CCN2C[C@@H]3C=C[C@H]2C3)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H32N2O/c1-2-3-4-10-17-29(18-19-30-21-24-15-16-25(30)20-24)26-13-8-9-14-27(26)31(28(29)32)22-23-11-6-5-7-12-23/h3-17,24-25H,2,18-22H2,1H3/b4-3+,17-10+/t24-,25+,29?/m1/s1
InChIKeyBVIGAMDYOUTKKS-KPVXFSQASA-N
MW424.59 g/mol
LogP5.64
Rot. Bonds8

About 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one

3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one (PubChem CID 11826034) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one.

Molecular Properties

Compound Name3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one
PubChem CID11826034
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one
SMILESCC/C=C/C=C/C1(CCN2C[C@@H]3C=C[C@H]2C3)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H32N2O/c1-2-3-4-10-17-29(18-19-30-21-24-15-16-25(30)20-24)26-13-8-9-14-27(26)31(28(29)32)22-23-11-6-5-7-12-23/h3-17,24-25H,2,18-22H2,1H3/b4-3+,17-10+/t24-,25+,29?/m1/s1
InChIKeyBVIGAMDYOUTKKS-KPVXFSQASA-N
XLogP5.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one?
The IUPAC name of 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one (CID 11826034) is 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one.
What is the SMILES notation for 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one?
The canonical SMILES for 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one is CC/C=C/C=C/C1(CCN2C[C@@H]3C=C[C@H]2C3)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one?
The InChIKey is BVIGAMDYOUTKKS-KPVXFSQASA-N. The full InChI is InChI=1S/C29H32N2O/c1-2-3-4-10-17-29(18-19-30-21-24-15-16-25(30)20-24)26-13-8-9-14-27(26)31(28(29)32)22-23-11-6-5-7-12-23/h3-17,24-25H,2,18-22H2,1H3/b4-3+,17-10+/t24-,25+,29?/m1/s1.
What are the key properties of 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one?
3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one has a molecular weight of 424.59 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one is sourced from PubChem (CID 11826034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).