5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

C23H24F3N3O3 — CID 89319443

IUPAC5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESNc1ccc2c(c1)cc(C(=O)NCC1(CO)CCC1)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)32-18-4-1-3-15(9-18)12-29-19-6-5-17(27)10-16(19)11-20(29)21(31)28-13-22(14-30)7-2-8-22/h1,3-6,9-11,30H,2,7-8,12-14,27H2,(H,28,31)
InChIKeyPJXDUHSPESRSFO-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.06
Rot. Bonds7

About 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 89319443) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID89319443
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESNc1ccc2c(c1)cc(C(=O)NCC1(CO)CCC1)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)32-18-4-1-3-15(9-18)12-29-19-6-5-17(27)10-16(19)11-20(29)21(31)28-13-22(14-30)7-2-8-22/h1,3-6,9-11,30H,2,7-8,12-14,27H2,(H,28,31)
InChIKeyPJXDUHSPESRSFO-UHFFFAOYSA-N
XLogP4.06
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(1-hydroxycyclopentyl)methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 89319607
5-cyano-N-(3-methoxypropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205431
5-amino-1-[(4-fluorophenyl)methyl]-N-[(2-methyloxolan-2-yl)methyl]indole-2-carboxamide
CID 42808866
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111945
2-(3-aminophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 103965193
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796851
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357733
5-acetamido-1-benzyl-N-[(2-methyloxolan-2-yl)methyl]indole-2-carboxamide
CID 83279407
5-amino-1-[(3-fluorophenyl)methyl]-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130889
[1-[[3-(trifluoromethoxy)phenyl]methylamino]cyclopentyl]methanol
CID 103740393

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 89319443) is 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is Nc1ccc2c(c1)cc(C(=O)NCC1(CO)CCC1)n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is PJXDUHSPESRSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)32-18-4-1-3-15(9-18)12-29-19-6-5-17(27)10-16(19)11-20(29)21(31)28-13-22(14-30)7-2-8-22/h1,3-6,9-11,30H,2,7-8,12-14,27H2,(H,28,31).
What are the key properties of 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 89319443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).