N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C30H30F3N3O5 — CID 91204500

About N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 91204500) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 91204500
• Molecular Formula: C30H30F3N3O5
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: C=C(C1CC1)C(CO)Cn1c(C(C)(C)N=O)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
• InChI: InChI=1S/C30H30F3N3O5/c1-16(17-4-5-17)19(15-37)14-36-23-13-21(31)22(10-18(23)11-26(36)28(2,3)35-39)34-27(38)29(8-9-29)20-6-7-24-25(12-20)41-30(32,33)40-24/h6-7,10-13,17,19,37H,1,4-5,8-9,14-15H2,2-3H3,(H,34,38)
• InChIKey: MCPIXOCSPTVANF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 91204500) is N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is C=C(C1CC1)C(CO)Cn1c(C(C)(C)N=O)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.

What is the InChIKey of N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is MCPIXOCSPTVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-16(17-4-5-17)19(15-37)14-36-23-13-21(31)22(10-18(23)11-26(36)28(2,3)35-39)34-27(38)29(8-9-29)20-6-7-24-25(12-20)41-30(32,33)40-24/h6-7,10-13,17,19,37H,1,4-5,8-9,14-15H2,2-3H3,(H,34,38).

What are the key properties of N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91204500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).