3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole

C84H94Cl2F5N7 — CID 157275964

IUPAC3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole
SMILESCC#Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)Cc1c[nH]c2ccc(F)cc12.CCC(C)c1c[nH]c2ccc(F)cc12.CCCCc1c[nH]c2ccc(F)cc12.CCCc1c[nH]c2c(C)cc(Cl)cc12.CCCc1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C13H16FN.2C12H14ClN.3C12H14FN.C11H8FN/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-3-4-9-7-14-12-8(2)5-10(13)6-11(9)12;1-3-4-9-8-14(2)12-6-5-10(13)7-11(9)12;1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12;1-3-8(2)11-7-14-12-5-4-9(13)6-10(11)12;1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12;1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h4-6,8,15H,7H2,1-3H3;5-7,14H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-8,14H,5H2,1-2H3;4-8,14H,3H2,1-2H3;5-8,14H,2-4H2,1H3;4-7,13H,1H3
InChIKeyBVCYOUAQQIXYJP-UHFFFAOYSA-N
MW1367.62 g/mol
LogP25.42
Rot. Bonds12

About 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole

3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole (PubChem CID 157275964) has the molecular formula C84H94Cl2F5N7 and a molecular weight of 1367.62 g/mol. Its IUPAC name is 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole.

Molecular Properties

Compound Name3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole
PubChem CID157275964
Molecular FormulaC84H94Cl2F5N7
Molecular Weight1367.62 g/mol
Exact Mass1365.69
IUPAC Name3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole
SMILESCC#Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)Cc1c[nH]c2ccc(F)cc12.CCC(C)c1c[nH]c2ccc(F)cc12.CCCCc1c[nH]c2ccc(F)cc12.CCCc1c[nH]c2c(C)cc(Cl)cc12.CCCc1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C13H16FN.2C12H14ClN.3C12H14FN.C11H8FN/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-3-4-9-7-14-12-8(2)5-10(13)6-11(9)12;1-3-4-9-8-14(2)12-6-5-10(13)7-11(9)12;1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12;1-3-8(2)11-7-14-12-5-4-9(13)6-10(11)12;1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12;1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h4-6,8,15H,7H2,1-3H3;5-7,14H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-8,14H,5H2,1-2H3;4-8,14H,3H2,1-2H3;5-8,14H,2-4H2,1H3;4-7,13H,1H3
InChIKeyBVCYOUAQQIXYJP-UHFFFAOYSA-N
XLogP25.42
TPSA99.67 Ų
H-Bond Donors6
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.62
LogP ≤ 525.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole with MolForge

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Related Compounds

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CID 158236932
1-(5-chloro-1H-indol-3-yl)-N,N-dimethyl-1-[2-(trifluoromethyl)phenyl]methanamine;N,N-dimethyl-1-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
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6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene-2-carbonitrile;7-tert-butyl-1H-indole;6-tert-butyl-1H-indole-3-carbonitrile;4-tert-butyl-3-methyl-1H-indene;6-tert-butyl-3-methyl-1H-indole;6-tert-butyl-2,3,4,9-tetrahydro-1H-fluorene;6-tert-butyl-5-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole
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1-(5-chloro-1H-indol-3-yl)-N,N-dimethyl-1-(4-methylphenyl)methanamine;1-(5-chloro-1H-indol-3-yl)-N,N-dimethyl-1-[2-(trifluoromethyl)phenyl]methanamine;N,N-dimethyl-1-(2-methyl-1H-indol-3-yl)-1-(4-methylphenyl)methanamine
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CID 161507354

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole?
The IUPAC name of 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole (CID 157275964) is 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole.
What is the SMILES notation for 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole?
The canonical SMILES for 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole is CC#Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)Cc1c[nH]c2ccc(F)cc12.CCC(C)c1c[nH]c2ccc(F)cc12.CCCCc1c[nH]c2ccc(F)cc12.CCCc1c[nH]c2c(C)cc(Cl)cc12.CCCc1cn(C)c2ccc(Cl)cc12.
What is the InChIKey of 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole?
The InChIKey is BVCYOUAQQIXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN.2C12H14ClN.3C12H14FN.C11H8FN/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-3-4-9-7-14-12-8(2)5-10(13)6-11(9)12;1-3-4-9-8-14(2)12-6-5-10(13)7-11(9)12;1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12;1-3-8(2)11-7-14-12-5-4-9(13)6-10(11)12;1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12;1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h4-6,8,15H,7H2,1-3H3;5-7,14H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-8,14H,5H2,1-2H3;4-8,14H,3H2,1-2H3;5-8,14H,2-4H2,1H3;4-7,13H,1H3.
What are the key properties of 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole?
3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole has a molecular weight of 1367.62 g/mol, XLogP of 25.42, 12 rotatable bonds, 6 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-fluoro-1H-indole;3-butyl-5-fluoro-1H-indole;5-chloro-1-methyl-3-propylindole;5-chloro-7-methyl-3-propyl-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-prop-1-ynyl-1H-indole is sourced from PubChem (CID 157275964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).