[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone

C32H35FN2O4 — CID 85470274

IUPAC[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C32H35FN2O4/c1-2-3-16-35-23-30(29-22-28(13-14-31(29)35)39-27-11-7-25(33)8-12-27)32(36)24-5-9-26(10-6-24)38-19-4-15-34-17-20-37-21-18-34/h5-14,22-23H,2-4,15-21H2,1H3
InChIKeyDOXAIHONPNAKTP-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.70
Rot. Bonds12

About [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone

[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone (PubChem CID 85470274) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
PubChem CID85470274
Molecular FormulaC32H35FN2O4
Molecular Weight530.64 g/mol
Exact Mass530.26
IUPAC Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C32H35FN2O4/c1-2-3-16-35-23-30(29-22-28(13-14-31(29)35)39-27-11-7-25(33)8-12-27)32(36)24-5-9-26(10-6-24)38-19-4-15-34-17-20-37-21-18-34/h5-14,22-23H,2-4,15-21H2,1H3
InChIKeyDOXAIHONPNAKTP-UHFFFAOYSA-N
XLogP6.70
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone (CID 85470274) is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The canonical SMILES for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone is CCCCn1cc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21.
What is the InChIKey of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The InChIKey is DOXAIHONPNAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-2-3-16-35-23-30(29-22-28(13-14-31(29)35)39-27-11-7-25(33)8-12-27)32(36)24-5-9-26(10-6-24)38-19-4-15-34-17-20-37-21-18-34/h5-14,22-23H,2-4,15-21H2,1H3.
What are the key properties of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone has a molecular weight of 530.64 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 85470274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).