3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one

C31H35N3O2 — CID 72651848

IUPAC3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCCN1CCOCC1)CCCCC2
InChIInChI=1S/C31H35N3O2/c35-31-27(26-20-23(13-14-29(26)33-31)22-8-3-1-4-9-22)21-30-25(11-7-15-34-16-18-36-19-17-34)24-10-5-2-6-12-28(24)32-30/h1,3-4,8-9,13-14,20-21,32H,2,5-7,10-12,15-19H2,(H,33,35)
InChIKeyVMVKAZMLZKZKIP-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.71
Rot. Bonds6

About 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one

3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one (PubChem CID 72651848) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
PubChem CID72651848
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCCN1CCOCC1)CCCCC2
InChIInChI=1S/C31H35N3O2/c35-31-27(26-20-23(13-14-29(26)33-31)22-8-3-1-4-9-22)21-30-25(11-7-15-34-16-18-36-19-17-34)24-10-5-2-6-12-28(24)32-30/h1,3-4,8-9,13-14,20-21,32H,2,5-7,10-12,15-19H2,(H,33,35)
InChIKeyVMVKAZMLZKZKIP-UHFFFAOYSA-N
XLogP5.71
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The IUPAC name of 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one (CID 72651848) is 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one.
What is the SMILES notation for 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The canonical SMILES for 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one is O=C1Nc2ccc(-c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCCN1CCOCC1)CCCCC2.
What is the InChIKey of 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The InChIKey is VMVKAZMLZKZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c35-31-27(26-20-23(13-14-29(26)33-31)22-8-3-1-4-9-22)21-30-25(11-7-15-34-16-18-36-19-17-34)24-10-5-2-6-12-28(24)32-30/h1,3-4,8-9,13-14,20-21,32H,2,5-7,10-12,15-19H2,(H,33,35).
What are the key properties of 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one has a molecular weight of 481.64 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one is sourced from PubChem (CID 72651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).