N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride

C113H129ClF12N12O17 — CID 157182687

About N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride

N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride (PubChem CID 157182687) has the molecular formula C113H129ClF12N12O17 and a molecular weight of 2190.77 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride.

Molecular Properties

• Compound Name: N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride
• PubChem CID: 157182687
• Molecular Formula: C113H129ClF12N12O17
• Molecular Weight: 2190.77 g/mol
• Exact Mass: 2188.91
• IUPAC Name: N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride
• SMILES: CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(N)c(F)cc21.CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCN.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC[N+](C)(C)C.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[Cl-]
• InChI: InChI=1S/C30H34F3N3O5.C28H32F3N3O3.C25H26F3N3O3.C19H28FN3O2.C11H8F2O4.ClH/c1-27(2,3)24-14-17-13-20(19(31)16-21(17)36(24)12-11-34-26(38)41-28(4,5)6)35-25(37)29(9-10-29)18-7-8-22-23(15-18)40-30(32,33)39-22;1-26(2,3)24-14-17-13-20(19(29)16-21(17)33(24)11-12-34(4,5)6)32-25(35)27(9-10-27)18-7-8-22-23(15-18)37-28(30,31)36-22;1-23(2,3)21-11-14-10-17(16(26)13-18(14)31(21)9-8-29)30-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19;1-18(2,3)16-10-12-9-14(21)13(20)11-15(12)23(16)8-7-22-17(24)25-19(4,5)6;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;/h7-8,13-16H,9-12H2,1-6H3,(H,34,38)(H,35,37);7-8,13-16H,9-12H2,1-6H3;4-5,10-13H,6-9,29H2,1-3H3,(H,30,32);9-11H,7-8,21H2,1-6H3,(H,22,24);1-2,5H,3-4H2,(H,14,15);1H
• InChIKey: PGHTWOBPCCMYLJ-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 346.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.77
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride?

The IUPAC name of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride (CID 157182687) is N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride.

What is the SMILES notation for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride?

The canonical SMILES for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride is CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(N)c(F)cc21.CC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCN.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC[N+](C)(C)C.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[Cl-].

What is the InChIKey of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride?

The InChIKey is PGHTWOBPCCMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O5.C28H32F3N3O3.C25H26F3N3O3.C19H28FN3O2.C11H8F2O4.ClH/c1-27(2,3)24-14-17-13-20(19(31)16-21(17)36(24)12-11-34-26(38)41-28(4,5)6)35-25(37)29(9-10-29)18-7-8-22-23(15-18)40-30(32,33)39-22;1-26(2,3)24-14-17-13-20(19(29)16-21(17)33(24)11-12-34(4,5)6)32-25(35)27(9-10-27)18-7-8-22-23(15-18)37-28(30,31)36-22;1-23(2,3)21-11-14-10-17(16(26)13-18(14)31(21)9-8-29)30-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19;1-18(2,3)16-10-12-9-14(21)13(20)11-15(12)23(16)8-7-22-17(24)25-19(4,5)6;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;/h7-8,13-16H,9-12H2,1-6H3,(H,34,38)(H,35,37);7-8,13-16H,9-12H2,1-6H3;4-5,10-13H,6-9,29H2,1-3H3,(H,30,32);9-11H,7-8,21H2,1-6H3,(H,22,24);1-2,5H,3-4H2,(H,14,15);1H.

What are the key properties of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride?

N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride has a molecular weight of 2190.77 g/mol, XLogP of 20.71, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[2-(5-amino-2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate;tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate;2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;chloride is sourced from PubChem (CID 157182687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).