3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid

C35H37F2N3O4 — CID 123879073

IUPAC3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)C(=O)C2(CCN(CCCN3C(=O)C(F)(F)c4ccccc43)CC2)C1c1ccccc1
InChIInChI=1S/C35H37F2N3O4/c1-24-22-39(23-25-9-7-12-27(21-25)31(41)42)32(43)34(30(24)26-10-3-2-4-11-26)15-19-38(20-16-34)17-8-18-40-29-14-6-5-13-28(29)35(36,37)33(40)44/h2-7,9-14,21,24,30H,8,15-20,22-23H2,1H3,(H,41,42)
InChIKeyKUNRDVYTGBSPIA-UHFFFAOYSA-N
MW601.69 g/mol
LogP5.76
Rot. Bonds8

About 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid

3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid (PubChem CID 123879073) has the molecular formula C35H37F2N3O4 and a molecular weight of 601.69 g/mol. Its IUPAC name is 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid
PubChem CID123879073
Molecular FormulaC35H37F2N3O4
Molecular Weight601.69 g/mol
Exact Mass601.28
IUPAC Name3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)C(=O)C2(CCN(CCCN3C(=O)C(F)(F)c4ccccc43)CC2)C1c1ccccc1
InChIInChI=1S/C35H37F2N3O4/c1-24-22-39(23-25-9-7-12-27(21-25)31(41)42)32(43)34(30(24)26-10-3-2-4-11-26)15-19-38(20-16-34)17-8-18-40-29-14-6-5-13-28(29)35(36,37)33(40)44/h2-7,9-14,21,24,30H,8,15-20,22-23H2,1H3,(H,41,42)
InChIKeyKUNRDVYTGBSPIA-UHFFFAOYSA-N
XLogP5.76
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid (CID 123879073) is 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2)C(=O)C2(CCN(CCCN3C(=O)C(F)(F)c4ccccc43)CC2)C1c1ccccc1.
What is the InChIKey of 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid?
The InChIKey is KUNRDVYTGBSPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N3O4/c1-24-22-39(23-25-9-7-12-27(21-25)31(41)42)32(43)34(30(24)26-10-3-2-4-11-26)15-19-38(20-16-34)17-8-18-40-29-14-6-5-13-28(29)35(36,37)33(40)44/h2-7,9-14,21,24,30H,8,15-20,22-23H2,1H3,(H,41,42).
What are the key properties of 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid?
3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid has a molecular weight of 601.69 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[3-(3,3-difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 123879073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).