3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one

C46H42F2N2O — CID 141409660

IUPAC3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one
SMILESCC(C)n1c(C=CC=C2CC(=O)CC(=CC=Cc3c(-c4ccc(F)cc4)c4ccccc4n3C(C)C)C2)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C46H42F2N2O/c1-30(2)49-41-15-7-5-13-39(41)45(34-19-23-36(47)24-20-34)43(49)17-9-11-32-27-33(29-38(51)28-32)12-10-18-44-46(35-21-25-37(48)26-22-35)40-14-6-8-16-42(40)50(44)31(3)4/h5-26,30-31H,27-29H2,1-4H3
InChIKeyUBHGSNUSSPEHTP-UHFFFAOYSA-N
MW676.85 g/mol
LogP12.70
Rot. Bonds8

About 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one

3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one (PubChem CID 141409660) has the molecular formula C46H42F2N2O and a molecular weight of 676.85 g/mol. Its IUPAC name is 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one.

Molecular Properties

Compound Name3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one
PubChem CID141409660
Molecular FormulaC46H42F2N2O
Molecular Weight676.85 g/mol
Exact Mass676.33
IUPAC Name3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one
SMILESCC(C)n1c(C=CC=C2CC(=O)CC(=CC=Cc3c(-c4ccc(F)cc4)c4ccccc4n3C(C)C)C2)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C46H42F2N2O/c1-30(2)49-41-15-7-5-13-39(41)45(34-19-23-36(47)24-20-34)43(49)17-9-11-32-27-33(29-38(51)28-32)12-10-18-44-46(35-21-25-37(48)26-22-35)40-14-6-8-16-42(40)50(44)31(3)4/h5-26,30-31H,27-29H2,1-4H3
InChIKeyUBHGSNUSSPEHTP-UHFFFAOYSA-N
XLogP12.70
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one with MolForge

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Related Compounds

1-(4-Fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one
CID 15646157
6-(4-Benzylpiperidin-1-yl)-1-carbazol-9-ylhexan-1-one;hydrochloride
CID 122483234
5-[Benzyl(methyl)amino]-1-carbazol-9-ylpentan-1-one;hydrochloride
CID 122483261
6-[Butyl(methyl)amino]-1-carbazol-9-ylhexan-1-one;hydrochloride
CID 122483273
6-[Benzyl(methyl)amino]-1-carbazol-9-ylhexan-1-one;hydrochloride
CID 127027143
1-(4-Fluorophenyl)-4-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one
CID 15646155
4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 23856369
1-(4-Fluoro-phenyl)-4-(5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl)-butan-1-one
CID 44351511
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 45262737
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
1-Carbazol-9-yl-6-pyrrolidin-1-ylhexan-1-one;hydrochloride
CID 122483263
1-Carbazol-9-yl-5-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 122483303

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one?
The IUPAC name of 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one (CID 141409660) is 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one.
What is the SMILES notation for 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one?
The canonical SMILES for 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one is CC(C)n1c(C=CC=C2CC(=O)CC(=CC=Cc3c(-c4ccc(F)cc4)c4ccccc4n3C(C)C)C2)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one?
The InChIKey is UBHGSNUSSPEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N2O/c1-30(2)49-41-15-7-5-13-39(41)45(34-19-23-36(47)24-20-34)43(49)17-9-11-32-27-33(29-38(51)28-32)12-10-18-44-46(35-21-25-37(48)26-22-35)40-14-6-8-16-42(40)50(44)31(3)4/h5-26,30-31H,27-29H2,1-4H3.
What are the key properties of 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one?
3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one has a molecular weight of 676.85 g/mol, XLogP of 12.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enylidene]cyclohexan-1-one is sourced from PubChem (CID 141409660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).