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

C24H26F3N3O2 — CID 156816020

IUPAC3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
SMILESCC(CO)N(C)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H26F3N3O2/c1-13(12-31)30(2)24(32)28-11-14-7-16(8-14)21-19-9-18(26)10-20(27)23(19)29-22(21)15-3-5-17(25)6-4-15/h3-6,9-10,13-14,16,29,31H,7-8,11-12H2,1-2H3,(H,28,32)
InChIKeyKIIYOTJFGFFAPO-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.77
Rot. Bonds6

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

3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea (PubChem CID 156816020) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
PubChem CID156816020
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
SMILESCC(CO)N(C)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H26F3N3O2/c1-13(12-31)30(2)24(32)28-11-14-7-16(8-14)21-19-9-18(26)10-20(27)23(19)29-22(21)15-3-5-17(25)6-4-15/h3-6,9-10,13-14,16,29,31H,7-8,11-12H2,1-2H3,(H,28,32)
InChIKeyKIIYOTJFGFFAPO-UHFFFAOYSA-N
XLogP4.77
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
CID 166579563
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxy-3-methylbutanamide
CID 162390081
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
CID 156816001
(2R)-N-[[3-[5,7-difluoro-2-(4-methylphenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 162389513
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-(methanesulfonamido)propanamide
CID 166579513
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
(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide
CID 156815947
(2R,3R)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]butane-1,3-diol
CID 166891123
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-(3-hydroxycyclobutyl)urea
CID 166008677

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The IUPAC name of 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea (CID 156816020) is 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The canonical SMILES for 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea is CC(CO)N(C)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The InChIKey is KIIYOTJFGFFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-13(12-31)30(2)24(32)28-11-14-7-16(8-14)21-19-9-18(26)10-20(27)23(19)29-22(21)15-3-5-17(25)6-4-15/h3-6,9-10,13-14,16,29,31H,7-8,11-12H2,1-2H3,(H,28,32).
What are the key properties of 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea has a molecular weight of 445.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea is sourced from PubChem (CID 156816020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).