3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene

C75H78Cl5F5N6O2 — CID 158034665

IUPAC3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene
SMILESC=CC(=O)NC(CC)c1ccccc1.CC(=O)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1c[nH]c2ccc(F)cc12.CCCc1cc(F)c(F)c(F)c1.CCc1c(C)[nH]c2cc(Cl)c(Cl)cc12.CCc1c(C)[nH]c2ccc(Cl)cc12.CCc1c[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C12H14FN.C12H15NO.C11H11Cl2N.C11H12ClN.C10H9Cl2N.C10H8FNO.C9H9F3/c1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;1-3-11(13-12(14)4-2)10-8-6-5-7-9-10;1-3-7-6(2)14-11-5-10(13)9(12)4-8(7)11;1-3-9-7(2)13-11-5-4-8(12)6-10(9)11;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-2-3-6-4-7(10)9(12)8(11)5-6/h4-7,14H,1-3H3;4-9,11H,2-3H2,1H3,(H,13,14);4-5,14H,3H2,1-2H3;4-6,13H,3H2,1-2H3;3-5,13H,2H2,1H3;2-5,12H,1H3;4-5H,2-3H2,1H3
InChIKeyFHPILBIOQCFXMX-UHFFFAOYSA-N
MW1367.74 g/mol
LogP23.69
Rot. Bonds10

About 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene

3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene (PubChem CID 158034665) has the molecular formula C75H78Cl5F5N6O2 and a molecular weight of 1367.74 g/mol. Its IUPAC name is 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene.

Molecular Properties

Compound Name3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene
PubChem CID158034665
Molecular FormulaC75H78Cl5F5N6O2
Molecular Weight1367.74 g/mol
Exact Mass1364.45
IUPAC Name3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene
SMILESC=CC(=O)NC(CC)c1ccccc1.CC(=O)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1c[nH]c2ccc(F)cc12.CCCc1cc(F)c(F)c(F)c1.CCc1c(C)[nH]c2cc(Cl)c(Cl)cc12.CCc1c(C)[nH]c2ccc(Cl)cc12.CCc1c[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C12H14FN.C12H15NO.C11H11Cl2N.C11H12ClN.C10H9Cl2N.C10H8FNO.C9H9F3/c1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;1-3-11(13-12(14)4-2)10-8-6-5-7-9-10;1-3-7-6(2)14-11-5-10(13)9(12)4-8(7)11;1-3-9-7(2)13-11-5-4-8(12)6-10(9)11;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-2-3-6-4-7(10)9(12)8(11)5-6/h4-7,14H,1-3H3;4-9,11H,2-3H2,1H3,(H,13,14);4-5,14H,3H2,1-2H3;4-6,13H,3H2,1-2H3;3-5,13H,2H2,1H3;2-5,12H,1H3;4-5H,2-3H2,1H3
InChIKeyFHPILBIOQCFXMX-UHFFFAOYSA-N
XLogP23.69
TPSA125.12 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.74
LogP ≤ 523.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene?
The IUPAC name of 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene (CID 158034665) is 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene.
What is the SMILES notation for 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene?
The canonical SMILES for 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene is C=CC(=O)NC(CC)c1ccccc1.CC(=O)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1c[nH]c2ccc(F)cc12.CCCc1cc(F)c(F)c(F)c1.CCc1c(C)[nH]c2cc(Cl)c(Cl)cc12.CCc1c(C)[nH]c2ccc(Cl)cc12.CCc1c[nH]c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene?
The InChIKey is FHPILBIOQCFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN.C12H15NO.C11H11Cl2N.C11H12ClN.C10H9Cl2N.C10H8FNO.C9H9F3/c1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;1-3-11(13-12(14)4-2)10-8-6-5-7-9-10;1-3-7-6(2)14-11-5-10(13)9(12)4-8(7)11;1-3-9-7(2)13-11-5-4-8(12)6-10(9)11;1-2-6-5-13-10-4-9(12)8(11)3-7(6)10;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-2-3-6-4-7(10)9(12)8(11)5-6/h4-7,14H,1-3H3;4-9,11H,2-3H2,1H3,(H,13,14);4-5,14H,3H2,1-2H3;4-6,13H,3H2,1-2H3;3-5,13H,2H2,1H3;2-5,12H,1H3;4-5H,2-3H2,1H3.
What are the key properties of 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene?
3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene has a molecular weight of 1367.74 g/mol, XLogP of 23.69, 10 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-fluoro-1H-indole;5-chloro-3-ethyl-2-methyl-1H-indole;5,6-dichloro-3-ethyl-1H-indole;5,6-dichloro-3-ethyl-2-methyl-1H-indole;1-(5-fluoro-1H-indol-3-yl)ethanone;N-(1-phenylpropyl)prop-2-enamide;1,2,3-trifluoro-5-propylbenzene is sourced from PubChem (CID 158034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).