N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide

C22H22F3N3O2 — CID 55545954

IUPACN-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-10-8-15(9-11-17)21(30)27-13-12-26-20(29)7-3-4-16-14-28-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,28H,3-4,7,12-13H2,(H,26,29)(H,27,30)
InChIKeyDETBEYAHFKHTGZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.06
Rot. Bonds8

About N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 55545954) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID55545954
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-10-8-15(9-11-17)21(30)27-13-12-26-20(29)7-3-4-16-14-28-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,28H,3-4,7,12-13H2,(H,26,29)(H,27,30)
InChIKeyDETBEYAHFKHTGZ-UHFFFAOYSA-N
XLogP4.06
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24544360
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112993932
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(ethylamino)ethyl]-4-(1H-indol-3-yl)butanamide
CID 62658030
4-chloro-N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]benzamide
CID 26710991
N-[3-(2-fluorophenoxy)propyl]-4-(1H-indol-3-yl)butanamide
CID 16574428
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
4-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162740
N-[3-(ethylamino)propyl]-4-(1H-indol-3-yl)butanamide
CID 43601757
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide (CID 55545954) is N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide is O=C(CCCc1c[nH]c2ccccc12)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DETBEYAHFKHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)17-10-8-15(9-11-17)21(30)27-13-12-26-20(29)7-3-4-16-14-28-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,28H,3-4,7,12-13H2,(H,26,29)(H,27,30).
What are the key properties of N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 417.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 55545954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).