N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide

C21H20F3N3O2 — CID 166586096

IUPACN'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
SMILESCC(CC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(N)=O
InChIInChI=1S/C21H20F3N3O2/c1-11(21(25)29)8-18(28)26-7-6-15-16-9-14(23)10-17(24)20(16)27-19(15)12-2-4-13(22)5-3-12/h2-5,9-11,27H,6-8H2,1H3,(H2,25,29)(H,26,28)
InChIKeyGQENKIKNRDQKJH-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.42
Rot. Bonds7

About N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide

N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide (PubChem CID 166586096) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
PubChem CID166586096
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
SMILESCC(CC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(N)=O
InChIInChI=1S/C21H20F3N3O2/c1-11(21(25)29)8-18(28)26-7-6-15-16-9-14(23)10-17(24)20(16)27-19(15)12-2-4-13(22)5-3-12/h2-5,9-11,27H,6-8H2,1H3,(H2,25,29)(H,26,28)
InChIKeyGQENKIKNRDQKJH-UHFFFAOYSA-N
XLogP3.42
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 166586116
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopropanecarboxamide
CID 166585688
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 166586073
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid
CID 166585668
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(1-hydroxypropan-2-yl)carbamate
CID 166585911
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylfuran-3-carboxamide
CID 166586083
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-1-fluorocyclobutane-1-carboxamide
CID 166585625
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
CID 166585852
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
CID 166585741
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
CID 166586111
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 166585913

Frequently Asked Questions

What is the IUPAC name of N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide?
The IUPAC name of N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide (CID 166586096) is N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide.
What is the SMILES notation for N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide?
The canonical SMILES for N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide is CC(CC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(N)=O.
What is the InChIKey of N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide?
The InChIKey is GQENKIKNRDQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-11(21(25)29)8-18(28)26-7-6-15-16-9-14(23)10-17(24)20(16)27-19(15)12-2-4-13(22)5-3-12/h2-5,9-11,27H,6-8H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide?
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide has a molecular weight of 403.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide is sourced from PubChem (CID 166586096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).