4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine

C25H22ClF3N2O — CID 3291203

IUPAC4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H22ClF3N2O/c26-22-11-9-16(25(27,28)29)14-21(22)24-19(8-4-5-13-30)20-15-18(10-12-23(20)31-24)32-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-15,31H,4-5,8,13,30H2
InChIKeyVGCDXXPDHGIHJV-UHFFFAOYSA-N
MW458.91 g/mol
LogP7.58
Rot. Bonds7

About 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine

4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 3291203) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
PubChem CID3291203
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC Name4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H22ClF3N2O/c26-22-11-9-16(25(27,28)29)14-21(22)24-19(8-4-5-13-30)20-15-18(10-12-23(20)31-24)32-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-15,31H,4-5,8,13,30H2
InChIKeyVGCDXXPDHGIHJV-UHFFFAOYSA-N
XLogP7.58
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 3472780
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine (CID 3291203) is 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is VGCDXXPDHGIHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c26-22-11-9-16(25(27,28)29)14-21(22)24-19(8-4-5-13-30)20-15-18(10-12-23(20)31-24)32-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-15,31H,4-5,8,13,30H2.
What are the key properties of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine?
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 458.91 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3291203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).