2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide

C21H19F3N4O2 — CID 162389497

IUPAC2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide
SMILESNC(=O)CNC(=O)NC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H19F3N4O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)27-21(30)26-9-17(25)29/h1-4,7-8,11,14,28H,5-6,9H2,(H2,25,29)(H2,26,27,30)
InChIKeyMKCSMUZZCVEOCW-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.28
Rot. Bonds5

About 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide

2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide (PubChem CID 162389497) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide.

Molecular Properties

Compound Name2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide
PubChem CID162389497
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide
SMILESNC(=O)CNC(=O)NC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H19F3N4O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)27-21(30)26-9-17(25)29/h1-4,7-8,11,14,28H,5-6,9H2,(H2,25,29)(H2,26,27,30)
InChIKeyMKCSMUZZCVEOCW-UHFFFAOYSA-N
XLogP3.28
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]amino]acetamide
CID 156815991
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(3-hydroxycyclobutyl)urea
CID 166008677
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2-oxopropyl)cyclobutane-1-carboxamide
CID 166687209
N-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(oxetan-3-yl)acetamide
CID 162390075
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] carbamate
CID 162389976
N-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-methylsulfonylpropanamide
CID 162389807
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
CID 156815853
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 156816375
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 156815788
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-hydroxycyclobutyl]methyl]acetamide
CID 162389938
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
CID 156816001

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide?
The IUPAC name of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide (CID 162389497) is 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide.
What is the SMILES notation for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide?
The canonical SMILES for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide is NC(=O)CNC(=O)NC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide?
The InChIKey is MKCSMUZZCVEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-12-3-1-10(2-4-12)19-18(15-7-13(23)8-16(24)20(15)28-19)11-5-14(6-11)27-21(30)26-9-17(25)29/h1-4,7-8,11,14,28H,5-6,9H2,(H2,25,29)(H2,26,27,30).
What are the key properties of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide?
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide has a molecular weight of 416.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]carbamoylamino]acetamide is sourced from PubChem (CID 162389497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).