3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid

C25H26F2N2O3 — CID 11293591

IUPAC3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H26F2N2O3/c26-16-6-9-23-20(11-16)15(13-28-23)3-2-10-29(17-4-1-5-17)18-12-21-19(25(30)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,28H,1-5,10,12,14H2,(H,30,31)
InChIKeySUNHIPUUUZYMRU-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.94
Rot. Bonds7

About 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid (PubChem CID 11293591) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid
PubChem CID11293591
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H26F2N2O3/c26-16-6-9-23-20(11-16)15(13-28-23)3-2-10-29(17-4-1-5-17)18-12-21-19(25(30)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,28H,1-5,10,12,14H2,(H,30,31)
InChIKeySUNHIPUUUZYMRU-UHFFFAOYSA-N
XLogP4.94
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid?
The IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid (CID 11293591) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid.
What is the SMILES notation for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid?
The canonical SMILES for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid is O=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid?
The InChIKey is SUNHIPUUUZYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c26-16-6-9-23-20(11-16)15(13-28-23)3-2-10-29(17-4-1-5-17)18-12-21-19(25(30)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,28H,1-5,10,12,14H2,(H,30,31).
What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid?
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid has a molecular weight of 440.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylic acid is sourced from PubChem (CID 11293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).