N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide

C29H26F2N2O2 — CID 145094115

IUPACN-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
SMILESCC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(F)cc3F)CC43CC3)CC2)cc1
InChIInChI=1S/C29H26F2N2O2/c1-18(34)19-5-8-21(9-6-19)29(13-14-29)32-27(35)23-3-2-4-24-26(23)33(17-28(24)11-12-28)16-20-7-10-22(30)15-25(20)31/h2-10,15H,11-14,16-17H2,1H3,(H,32,35)
InChIKeyDDSHPTKBDXEUHP-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.64
Rot. Bonds6

About N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide

N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide (PubChem CID 145094115) has the molecular formula C29H26F2N2O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
PubChem CID145094115
Molecular FormulaC29H26F2N2O2
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC NameN-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
SMILESCC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(F)cc3F)CC43CC3)CC2)cc1
InChIInChI=1S/C29H26F2N2O2/c1-18(34)19-5-8-21(9-6-19)29(13-14-29)32-27(35)23-3-2-4-24-26(23)33(17-28(24)11-12-28)16-20-7-10-22(30)15-25(20)31/h2-10,15H,11-14,16-17H2,1H3,(H,32,35)
InChIKeyDDSHPTKBDXEUHP-UHFFFAOYSA-N
XLogP5.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide (CID 145094115) is N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide is CC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(F)cc3F)CC43CC3)CC2)cc1.
What is the InChIKey of N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is DDSHPTKBDXEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O2/c1-18(34)19-5-8-21(9-6-19)29(13-14-29)32-27(35)23-3-2-4-24-26(23)33(17-28(24)11-12-28)16-20-7-10-22(30)15-25(20)31/h2-10,15H,11-14,16-17H2,1H3,(H,32,35).
What are the key properties of N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide?
N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 145094115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).