[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate

C24H26F2N2O2 — CID 166687125

IUPAC[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(F)cc23)C1
InChIInChI=1S/C24H26F2N2O2/c1-4-14(3)27-24(29)30-19-10-16(11-19)21-20-12-18(26)9-13(2)22(20)28-23(21)15-5-7-17(25)8-6-15/h5-9,12,14,16,19,28H,4,10-11H2,1-3H3,(H,27,29)
InChIKeyIYZCNHRAKXJFGA-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.19
Rot. Bonds5

About [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate

[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate (PubChem CID 166687125) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate
PubChem CID166687125
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(F)cc23)C1
InChIInChI=1S/C24H26F2N2O2/c1-4-14(3)27-24(29)30-19-10-16(11-19)21-20-12-18(26)9-13(2)22(20)28-23(21)15-5-7-17(25)8-6-15/h5-9,12,14,16,19,28H,4,10-11H2,1-3H3,(H,27,29)
InChIKeyIYZCNHRAKXJFGA-UHFFFAOYSA-N
XLogP6.19
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-(2,2-difluoroethyl)carbamate
CID 156815737
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] carbamate
CID 162389976
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamate
CID 156816061
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] N-[(1-methyltriazol-4-yl)methyl]carbamate
CID 156815851
(2R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 166579586
(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-methylphenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 162389513
3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 156816020
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]cyclobutane-1-carboxamide
CID 166008681
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxy-3-methylbutanamide
CID 162390081
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;ethane;N-(1-hydroxybutan-2-yl)formamide
CID 156815771

Frequently Asked Questions

What is the IUPAC name of [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate?
The IUPAC name of [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate (CID 166687125) is [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate.
What is the SMILES notation for [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate?
The canonical SMILES for [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate is CCC(C)NC(=O)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(F)cc23)C1.
What is the InChIKey of [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate?
The InChIKey is IYZCNHRAKXJFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c1-4-14(3)27-24(29)30-19-10-16(11-19)21-20-12-18(26)9-13(2)22(20)28-23(21)15-5-7-17(25)8-6-15/h5-9,12,14,16,19,28H,4,10-11H2,1-3H3,(H,27,29).
What are the key properties of [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate?
[3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate has a molecular weight of 412.48 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-fluoro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]cyclobutyl] N-butan-2-ylcarbamate is sourced from PubChem (CID 166687125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).