6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate

C79H104FN3O7 — CID 158412835

IUPAC6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)n(CCCO)c2cc1F.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2c1C=CC2.CCOC(=O)c1cc2c(cc1C(C)(C)C)CC=C2.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H28FNO.2C16H20O2.C15H19NO2.C13H17N/c1-18(2,3)14-10-13-11-17(19(4,5)6)21(8-7-9-22)16(13)12-15(14)20;1-5-18-15(17)14-10-12(16(2,3)4)9-11-7-6-8-13(11)14;1-5-18-15(17)13-9-11-7-6-8-12(11)10-14(13)16(2,3)4;1-5-18-14(17)12-11(15(2,3)4)7-6-10-8-9-16-13(10)12;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11/h10-12,22H,7-9H2,1-6H3;6,8-10H,5,7H2,1-4H3;6-7,9-10H,5,8H2,1-4H3;6-9,16H,5H2,1-4H3;5-9H,1-4H3
InChIKeyGZNFKBJUJRYMAW-UHFFFAOYSA-N
MW1226.71 g/mol
LogP19.34
Rot. Bonds9

About 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate

6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate (PubChem CID 158412835) has the molecular formula C79H104FN3O7 and a molecular weight of 1226.71 g/mol. Its IUPAC name is 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Name6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
PubChem CID158412835
Molecular FormulaC79H104FN3O7
Molecular Weight1226.71 g/mol
Exact Mass1225.79
IUPAC Name6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)n(CCCO)c2cc1F.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2c1C=CC2.CCOC(=O)c1cc2c(cc1C(C)(C)C)CC=C2.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H28FNO.2C16H20O2.C15H19NO2.C13H17N/c1-18(2,3)14-10-13-11-17(19(4,5)6)21(8-7-9-22)16(13)12-15(14)20;1-5-18-15(17)14-10-12(16(2,3)4)9-11-7-6-8-13(11)14;1-5-18-15(17)13-9-11-7-6-8-12(11)10-14(13)16(2,3)4;1-5-18-14(17)12-11(15(2,3)4)7-6-10-8-9-16-13(10)12;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11/h10-12,22H,7-9H2,1-6H3;6,8-10H,5,7H2,1-4H3;6-7,9-10H,5,8H2,1-4H3;6-9,16H,5H2,1-4H3;5-9H,1-4H3
InChIKeyGZNFKBJUJRYMAW-UHFFFAOYSA-N
XLogP19.34
TPSA124.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.71
LogP ≤ 519.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?
The IUPAC name of 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate (CID 158412835) is 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate.
What is the SMILES notation for 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?
The canonical SMILES for 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate is CC(C)(C)c1cc2cc(C(C)(C)C)n(CCCO)c2cc1F.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2c1C=CC2.CCOC(=O)c1cc2c(cc1C(C)(C)C)CC=C2.Cn1ccc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?
The InChIKey is GZNFKBJUJRYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO.2C16H20O2.C15H19NO2.C13H17N/c1-18(2,3)14-10-13-11-17(19(4,5)6)21(8-7-9-22)16(13)12-15(14)20;1-5-18-15(17)14-10-12(16(2,3)4)9-11-7-6-8-13(11)14;1-5-18-15(17)13-9-11-7-6-8-12(11)10-14(13)16(2,3)4;1-5-18-14(17)12-11(15(2,3)4)7-6-10-8-9-16-13(10)12;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11/h10-12,22H,7-9H2,1-6H3;6,8-10H,5,7H2,1-4H3;6-7,9-10H,5,8H2,1-4H3;6-9,16H,5H2,1-4H3;5-9H,1-4H3.
What are the key properties of 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?
6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate has a molecular weight of 1226.71 g/mol, XLogP of 19.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate is sourced from PubChem (CID 158412835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).