N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane

C53H57F4N5O8 — CID 159904231

About N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane

N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane (PubChem CID 159904231) has the molecular formula C53H57F4N5O8 and a molecular weight of 968.06 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane
• PubChem CID: 159904231
• Molecular Formula: C53H57F4N5O8
• Molecular Weight: 968.06 g/mol
• Exact Mass: 967.41
• IUPAC Name: N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane
• SMILES: C.CC(C)(C)C1Cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2N1CCC#N.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CCC(=O)O
• InChI: InChI=1S/C26H27F2N3O3.C26H26F2N2O5.CH4/c1-24(2,3)22-14-16-13-18(6-7-19(16)31(22)12-4-11-29)30-23(32)25(9-10-25)17-5-8-20-21(15-17)34-26(27,28)33-20;1-24(2,3)21-13-15-12-17(5-6-18(15)30(21)11-8-22(31)32)29-23(33)25(9-10-25)16-4-7-19-20(14-16)35-26(27,28)34-19;/h5-8,13,15,22H,4,9-10,12,14H2,1-3H3,(H,30,32);4-7,12-14H,8-11H2,1-3H3,(H,29,33)(H,31,32);1H4
• InChIKey: NWIXNNDVLBRPNY-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 164.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.06
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane?

The IUPAC name of N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane (CID 159904231) is N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane.

What is the SMILES notation for N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane?

The canonical SMILES for N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane is C.CC(C)(C)C1Cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2N1CCC#N.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CCC(=O)O.

What is the InChIKey of N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane?

The InChIKey is NWIXNNDVLBRPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3.C26H26F2N2O5.CH4/c1-24(2,3)22-14-16-13-18(6-7-19(16)31(22)12-4-11-29)30-23(32)25(9-10-25)17-5-8-20-21(15-17)34-26(27,28)33-20;1-24(2,3)21-13-15-12-17(5-6-18(15)30(21)11-8-22(31)32)29-23(33)25(9-10-25)16-4-7-19-20(14-16)35-26(27,28)34-19;/h5-8,13,15,22H,4,9-10,12,14H2,1-3H3,(H,30,32);4-7,12-14H,8-11H2,1-3H3,(H,29,33)(H,31,32);1H4.

What are the key properties of N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane?

N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane has a molecular weight of 968.06 g/mol, XLogP of 11.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-(2-cyanoethyl)-2,3-dihydroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]propanoic acid;methane is sourced from PubChem (CID 159904231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).