6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one

C26H29F2N5O3S — CID 146592956

IUPAC6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CCN(CCCn2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(F)ccc32)CC1
InChIInChI=1S/C26H29F2N5O3S/c1-37(35,36)31-13-11-30(12-14-31)9-2-10-32-22-6-4-18(27)15-21(22)29-24(32)17-33-23-16-19(28)3-5-20(23)26(7-8-26)25(33)34/h3-6,15-16H,2,7-14,17H2,1H3
InChIKeyXLWISFLQQOIVES-UHFFFAOYSA-N
MW529.61 g/mol
LogP2.86
Rot. Bonds7

About 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one

6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 146592956) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID146592956
Molecular FormulaC26H29F2N5O3S
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CCN(CCCn2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(F)ccc32)CC1
InChIInChI=1S/C26H29F2N5O3S/c1-37(35,36)31-13-11-30(12-14-31)9-2-10-32-22-6-4-18(27)15-21(22)29-24(32)17-33-23-16-19(28)3-5-20(23)26(7-8-26)25(33)34/h3-6,15-16H,2,7-14,17H2,1H3
InChIKeyXLWISFLQQOIVES-UHFFFAOYSA-N
XLogP2.86
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one (CID 146592956) is 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one is CS(=O)(=O)N1CCN(CCCn2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(F)ccc32)CC1.
What is the InChIKey of 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is XLWISFLQQOIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-37(35,36)31-13-11-30(12-14-31)9-2-10-32-22-6-4-18(27)15-21(22)29-24(32)17-33-23-16-19(28)3-5-20(23)26(7-8-26)25(33)34/h3-6,15-16H,2,7-14,17H2,1H3.
What are the key properties of 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 529.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 146592956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).