1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide

C25H21FN4O3 — CID 154858606

IUPAC1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)c2ccccc12
InChIInChI=1S/C25H21FN4O3/c26-18-7-4-6-17(12-18)25(33)29-19-8-3-5-16(11-19)13-28-23(31)15-30-14-21(24(27)32)20-9-1-2-10-22(20)30/h1-12,14H,13,15H2,(H2,27,32)(H,28,31)(H,29,33)
InChIKeyACSXWOATWVIUJL-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.45
Rot. Bonds7

About 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide

1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide (PubChem CID 154858606) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide
PubChem CID154858606
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)c2ccccc12
InChIInChI=1S/C25H21FN4O3/c26-18-7-4-6-17(12-18)25(33)29-19-8-3-5-16(11-19)13-28-23(31)15-30-14-21(24(27)32)20-9-1-2-10-22(20)30/h1-12,14H,13,15H2,(H2,27,32)(H,28,31)(H,29,33)
InChIKeyACSXWOATWVIUJL-UHFFFAOYSA-N
XLogP3.45
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735
3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55947223
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
3-amino-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119741762
3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55894061
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide (CID 154858606) is 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide is NC(=O)c1cn(CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)c2ccccc12.
What is the InChIKey of 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is ACSXWOATWVIUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-18-7-4-6-17(12-18)25(33)29-19-8-3-5-16(11-19)13-28-23(31)15-30-14-21(24(27)32)20-9-1-2-10-22(20)30/h1-12,14H,13,15H2,(H2,27,32)(H,28,31)(H,29,33).
What are the key properties of 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide?
1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 154858606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).