6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C28H27FN4O2 — CID 123638207

IUPAC6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cc[nH]c4c3)c(F)c2)C1
InChIInChI=1S/C28H27FN4O2/c29-23-13-21(5-6-22(23)20-4-1-18-7-11-30-24(18)14-20)25-31-28(9-10-28)27(35)33(25)16-17-8-12-32(15-17)26(34)19-2-3-19/h1,4-7,11,13-14,17,19,30H,2-3,8-10,12,15-16H2
InChIKeyRCSYBSRJCHVASI-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.35
Rot. Bonds5

About 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 123638207) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID123638207
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cc[nH]c4c3)c(F)c2)C1
InChIInChI=1S/C28H27FN4O2/c29-23-13-21(5-6-22(23)20-4-1-18-7-11-30-24(18)14-20)25-31-28(9-10-28)27(35)33(25)16-17-8-12-32(15-17)26(34)19-2-3-19/h1,4-7,11,13-14,17,19,30H,2-3,8-10,12,15-16H2
InChIKeyRCSYBSRJCHVASI-UHFFFAOYSA-N
XLogP4.35
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 123638207) is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is O=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cc[nH]c4c3)c(F)c2)C1.
What is the InChIKey of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is RCSYBSRJCHVASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c29-23-13-21(5-6-22(23)20-4-1-18-7-11-30-24(18)14-20)25-31-28(9-10-28)27(35)33(25)16-17-8-12-32(15-17)26(34)19-2-3-19/h1,4-7,11,13-14,17,19,30H,2-3,8-10,12,15-16H2.
What are the key properties of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 470.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 123638207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).