N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C27H30F2N2O6 — CID 24762491

About N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762491) has the molecular formula C27H30F2N2O6 and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24762491
• Molecular Formula: C27H30F2N2O6
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: COc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2cc(C(C)(C)C)n(C[C@@H](O)CO)c12
• InChI: InChI=1S/C27H30F2N2O6/c1-25(2,3)22-10-15-9-17(12-21(35-4)23(15)31(22)13-18(33)14-32)30-24(34)26(7-8-26)16-5-6-19-20(11-16)37-27(28,29)36-19/h5-6,9-12,18,32-33H,7-8,13-14H2,1-4H3,(H,30,34)/t18-/m1/s1
• InChIKey: XHOCSAKUQKAFDB-GOSISDBHSA-N
• XLogP: 4.29
• TPSA: 102.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762491) is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is COc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2cc(C(C)(C)C)n(C[C@@H](O)CO)c12.

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is XHOCSAKUQKAFDB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30F2N2O6/c1-25(2,3)22-10-15-9-17(12-21(35-4)23(15)31(22)13-18(33)14-32)30-24(34)26(7-8-26)16-5-6-19-20(11-16)37-27(28,29)36-19/h5-6,9-12,18,32-33H,7-8,13-14H2,1-4H3,(H,30,34)/t18-/m1/s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).