butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine

C24H31F3N2O3 — CID 156815753

IUPACbutane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine
SMILESC=O.CC(O)CCO.CN.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C4H10O2.CH5N.CH2O/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-4(6)2-3-5;2*1-2/h4-10,22H,1-3H2;4-6H,2-3H2,1H3;2H2,1H3;1H2
InChIKeyRWZFSBMDUNTDIR-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.66
Rot. Bonds4

About butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine

butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine (PubChem CID 156815753) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine.

Molecular Properties

Compound Namebutane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine
PubChem CID156815753
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Namebutane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine
SMILESC=O.CC(O)CCO.CN.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C4H10O2.CH5N.CH2O/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-4(6)2-3-5;2*1-2/h4-10,22H,1-3H2;4-6H,2-3H2,1H3;2H2,1H3;1H2
InChIKeyRWZFSBMDUNTDIR-UHFFFAOYSA-N
XLogP4.66
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2,3-dihydroxypropanamide
CID 162389811
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-hydroxy-2-methylpropanamide
CID 162389469
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide
CID 156816370
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;3-methoxypropanamide
CID 162390138
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-morpholin-4-ylacetamide
CID 162389667
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
CID 156815771
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine
CID 162389804
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;ethylurea;formamide
CID 162390084
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
CID 156815853
(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
CID 162389653
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 166008569
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]amino]acetamide
CID 156815991

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine?
The IUPAC name of butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine (CID 156815753) is butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine.
What is the SMILES notation for butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine?
The canonical SMILES for butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine is C=O.CC(O)CCO.CN.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.
What is the InChIKey of butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine?
The InChIKey is RWZFSBMDUNTDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N.C4H10O2.CH5N.CH2O/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-4(6)2-3-5;2*1-2/h4-10,22H,1-3H2;4-6H,2-3H2,1H3;2H2,1H3;1H2.
What are the key properties of butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine?
butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine has a molecular weight of 452.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine is sourced from PubChem (CID 156815753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).