2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

C38H42F3N7O — CID 145323469

IUPAC2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3C#N)ccc21)C1CNCCN1
InChIInChI=1S/C38H42F3N7O/c1-26(36-20-43-14-15-45-36)44-13-4-16-46-25-35(28-8-10-33(11-9-28)49-38(39,40)41)34-17-27(7-12-37(34)46)21-47-23-32-18-31(47)24-48(32)22-30-6-3-2-5-29(30)19-42/h2-3,5-12,17,25,31-32,36,43-45H,1,4,13-16,18,20-24H2
InChIKeyUBKNDTIZSOSGMH-UHFFFAOYSA-N
MW669.80 g/mol
LogP5.59
Rot. Bonds12

About 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (PubChem CID 145323469) has the molecular formula C38H42F3N7O and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
PubChem CID145323469
Molecular FormulaC38H42F3N7O
Molecular Weight669.80 g/mol
Exact Mass669.34
IUPAC Name2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3C#N)ccc21)C1CNCCN1
InChIInChI=1S/C38H42F3N7O/c1-26(36-20-43-14-15-45-36)44-13-4-16-46-25-35(28-8-10-33(11-9-28)49-38(39,40)41)34-17-27(7-12-37(34)46)21-47-23-32-18-31(47)24-48(32)22-30-6-3-2-5-29(30)19-42/h2-3,5-12,17,25,31-32,36,43-45H,1,4,13-16,18,20-24H2
InChIKeyUBKNDTIZSOSGMH-UHFFFAOYSA-N
XLogP5.59
TPSA80.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[1H-indol-3-yl-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-1H-indole-5-carbonitrile
CID 145972233
8-[5-[(E)-5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
CID 44215051
3-[2-(5-Cyano-1-methylindol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-methylindole-5-carbonitrile
CID 176436578
(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 10097001
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 21087521
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087522
N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 22391214
N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-phenylethanamine
CID 22391391
3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-[5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-pyrrolo[3,2-b]pyridine
CID 53705311
3-(1-tert-butylpiperidin-4-yl)-5-[5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-indole
CID 53939889
(1R)-N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 58803181
(1R)-N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 58803196

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (CID 145323469) is 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3C#N)ccc21)C1CNCCN1.
What is the InChIKey of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The InChIKey is UBKNDTIZSOSGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N7O/c1-26(36-20-43-14-15-45-36)44-13-4-16-46-25-35(28-8-10-33(11-9-28)49-38(39,40)41)34-17-27(7-12-37(34)46)21-47-23-32-18-31(47)24-48(32)22-30-6-3-2-5-29(30)19-42/h2-3,5-12,17,25,31-32,36,43-45H,1,4,13-16,18,20-24H2.
What are the key properties of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile has a molecular weight of 669.80 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 145323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).