5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole

C74H93F13N6 — CID 159793019

IUPAC5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole
SMILESCC.CC.CC.CC.CC.CC.Cc1c(F)c(F)c2c(ccn2C)c1F.Cc1cc(F)c2c(ccn2C)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cn1ccc2c(F)cc(F)c(F)c21.Cn1ccc2cc(C(C)(C)C)cc(F)c21
InChIInChI=1S/C13H16FN.C10H8F3N.3C10H9F2N.C9H6F3N.6C2H6/c1-13(2,3)10-7-9-5-6-15(4)12(9)11(14)8-10;1-5-7(11)6-3-4-14(2)10(6)9(13)8(5)12;1-6-5-8(11)10-7(9(6)12)3-4-13(10)2;2*1-6-5-7-3-4-13(2)10(7)9(12)8(6)11;1-13-3-2-5-6(10)4-7(11)8(12)9(5)13;6*1-2/h5-8H,1-4H3;3-4H,1-2H3;3*3-5H,1-2H3;2-4H,1H3;6*1-2H3
InChIKeyNIURUMBXSZUMFI-UHFFFAOYSA-N
MW1313.57 g/mol
LogP23.57
Rot. Bonds

About 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole

5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole (PubChem CID 159793019) has the molecular formula C74H93F13N6 and a molecular weight of 1313.57 g/mol. Its IUPAC name is 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole.

Molecular Properties

Compound Name5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole
PubChem CID159793019
Molecular FormulaC74H93F13N6
Molecular Weight1313.57 g/mol
Exact Mass1312.73
IUPAC Name5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole
SMILESCC.CC.CC.CC.CC.CC.Cc1c(F)c(F)c2c(ccn2C)c1F.Cc1cc(F)c2c(ccn2C)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cn1ccc2c(F)cc(F)c(F)c21.Cn1ccc2cc(C(C)(C)C)cc(F)c21
InChIInChI=1S/C13H16FN.C10H8F3N.3C10H9F2N.C9H6F3N.6C2H6/c1-13(2,3)10-7-9-5-6-15(4)12(9)11(14)8-10;1-5-7(11)6-3-4-14(2)10(6)9(13)8(5)12;1-6-5-8(11)10-7(9(6)12)3-4-13(10)2;2*1-6-5-7-3-4-13(2)10(7)9(12)8(6)11;1-13-3-2-5-6(10)4-7(11)8(12)9(5)13;6*1-2/h5-8H,1-4H3;3-4H,1-2H3;3*3-5H,1-2H3;2-4H,1H3;6*1-2H3
InChIKeyNIURUMBXSZUMFI-UHFFFAOYSA-N
XLogP23.57
TPSA29.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.57
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole?
The IUPAC name of 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole (CID 159793019) is 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole.
What is the SMILES notation for 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole?
The canonical SMILES for 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole is CC.CC.CC.CC.CC.CC.Cc1c(F)c(F)c2c(ccn2C)c1F.Cc1cc(F)c2c(ccn2C)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cc1cc2ccn(C)c2c(F)c1F.Cn1ccc2c(F)cc(F)c(F)c21.Cn1ccc2cc(C(C)(C)C)cc(F)c21.
What is the InChIKey of 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole?
The InChIKey is NIURUMBXSZUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN.C10H8F3N.3C10H9F2N.C9H6F3N.6C2H6/c1-13(2,3)10-7-9-5-6-15(4)12(9)11(14)8-10;1-5-7(11)6-3-4-14(2)10(6)9(13)8(5)12;1-6-5-8(11)10-7(9(6)12)3-4-13(10)2;2*1-6-5-7-3-4-13(2)10(7)9(12)8(6)11;1-13-3-2-5-6(10)4-7(11)8(12)9(5)13;6*1-2/h5-8H,1-4H3;3-4H,1-2H3;3*3-5H,1-2H3;2-4H,1H3;6*1-2H3.
What are the key properties of 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole?
5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole has a molecular weight of 1313.57 g/mol, XLogP of 23.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-fluoro-1-methylindole;4,7-difluoro-1,5-dimethylindole;bis(6,7-difluoro-1,5-dimethylindole);ethane;4,6,7-trifluoro-1,5-dimethylindole;4,6,7-trifluoro-1-methylindole is sourced from PubChem (CID 159793019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).