3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide

C24H26FN3O2 — CID 145350122

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
SMILESC=C(O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C24H26FN3O2/c1-15-23(18-6-5-7-19(12-18)24(30)27(3)4)21-13-17(16(2)29)8-9-22(21)28(15)14-20(25)10-11-26/h5-10,12-13,29H,2,11,14,26H2,1,3-4H3/b20-10-
InChIKeyQQZHBFQITNTYCL-JMIUGGIZSA-N
MW407.49 g/mol
LogP4.66
Rot. Bonds6

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide (PubChem CID 145350122) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
PubChem CID145350122
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
SMILESC=C(O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C24H26FN3O2/c1-15-23(18-6-5-7-19(12-18)24(30)27(3)4)21-13-17(16(2)29)8-9-22(21)28(15)14-20(25)10-11-26/h5-10,12-13,29H,2,11,14,26H2,1,3-4H3/b20-10-
InChIKeyQQZHBFQITNTYCL-JMIUGGIZSA-N
XLogP4.66
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302746
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
CID 138558951
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde
CID 145350098
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 145350168
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide (CID 145350122) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide is C=C(O)c1ccc2c(c1)c(-c1cccc(C(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide?
The InChIKey is QQZHBFQITNTYCL-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-15-23(18-6-5-7-19(12-18)24(30)27(3)4)21-13-17(16(2)29)8-9-22(21)28(15)14-20(25)10-11-26/h5-10,12-13,29H,2,11,14,26H2,1,3-4H3/b20-10-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 407.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).