3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide

C33H38F2N4O2 — CID 67594122

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H38F2N4O2/c1-37(2)18-19-39-29-7-4-3-6-28(29)31(32(39)33(40)36-16-5-17-38-20-22-41-23-21-38)30(24-8-12-26(34)13-9-24)25-10-14-27(35)15-11-25/h3-4,6-15,30H,5,16-23H2,1-2H3,(H,36,40)
InChIKeySRXDHQJEGJGICS-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.11
Rot. Bonds11

About 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide

3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide (PubChem CID 67594122) has the molecular formula C33H38F2N4O2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
PubChem CID67594122
Molecular FormulaC33H38F2N4O2
Molecular Weight560.69 g/mol
Exact Mass560.30
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H38F2N4O2/c1-37(2)18-19-39-29-7-4-3-6-28(29)31(32(39)33(40)36-16-5-17-38-20-22-41-23-21-38)30(24-8-12-26(34)13-9-24)25-10-14-27(35)15-11-25/h3-4,6-15,30H,5,16-23H2,1-2H3,(H,36,40)
InChIKeySRXDHQJEGJGICS-UHFFFAOYSA-N
XLogP5.11
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide (CID 67594122) is 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide is CN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The InChIKey is SRXDHQJEGJGICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-37(2)18-19-39-29-7-4-3-6-28(29)31(32(39)33(40)36-16-5-17-38-20-22-41-23-21-38)30(24-8-12-26(34)13-9-24)25-10-14-27(35)15-11-25/h3-4,6-15,30H,5,16-23H2,1-2H3,(H,36,40).
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide has a molecular weight of 560.69 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide is sourced from PubChem (CID 67594122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).