1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea

C22H22F3N3O2 — CID 156816001

IUPAC1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H22F3N3O2/c23-15-3-1-13(2-4-15)20-19(17-9-16(24)10-18(25)21(17)28-20)14-7-12(8-14)11-27-22(30)26-5-6-29/h1-4,9-10,12,14,28-29H,5-8,11H2,(H2,26,27,30)
InChIKeyBWYTYJJCGZPYIF-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.04
Rot. Bonds6

About 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea

1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea (PubChem CID 156816001) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
PubChem CID156816001
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H22F3N3O2/c23-15-3-1-13(2-4-15)20-19(17-9-16(24)10-18(25)21(17)28-20)14-7-12(8-14)11-27-22(30)26-5-6-29/h1-4,9-10,12,14,28-29H,5-8,11H2,(H2,26,27,30)
InChIKeyBWYTYJJCGZPYIF-UHFFFAOYSA-N
XLogP4.04
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.04
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]-N-(2-hydroxyethyl)acetamide
CID 156816429
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 156816375
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 156816112
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(3-hydroxycyclobutyl)urea
CID 166008677
(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
CID 162389653
(2R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 166579586
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(5-methyl-2-oxooxolan-3-yl)urea
CID 166008675
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxy-3-methylbutanamide
CID 162390081
3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 156816020
(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
CID 166579563
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 162389556
(4R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 162389727

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea (CID 156816001) is 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is BWYTYJJCGZPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-15-3-1-13(2-4-15)20-19(17-9-16(24)10-18(25)21(17)28-20)14-7-12(8-14)11-27-22(30)26-5-6-29/h1-4,9-10,12,14,28-29H,5-8,11H2,(H2,26,27,30).
What are the key properties of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea?
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea has a molecular weight of 417.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 156816001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).