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

C26H28F2N2O3 — CID 11385494

IUPACmethyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C26H28F2N2O3/c1-32-26(31)20-8-9-23(28)25-22(20)13-19(15-33-25)30(18-5-2-6-18)11-3-4-16-14-29-24-10-7-17(27)12-21(16)24/h7-10,12,14,18-19,29H,2-6,11,13,15H2,1H3
InChIKeyJFVMDYGLVSOAPL-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.02
Rot. Bonds7

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

methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate (PubChem CID 11385494) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate
PubChem CID11385494
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C26H28F2N2O3/c1-32-26(31)20-8-9-23(28)25-22(20)13-19(15-33-25)30(18-5-2-6-18)11-3-4-16-14-29-24-10-7-17(27)12-21(16)24/h7-10,12,14,18-19,29H,2-6,11,13,15H2,1H3
InChIKeyJFVMDYGLVSOAPL-UHFFFAOYSA-N
XLogP5.02
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate?
The IUPAC name of methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate (CID 11385494) is methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate.
What is the SMILES notation for methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate?
The canonical SMILES for methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate is COC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate?
The InChIKey is JFVMDYGLVSOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-32-26(31)20-8-9-23(28)25-22(20)13-19(15-33-25)30(18-5-2-6-18)11-3-4-16-14-29-24-10-7-17(27)12-21(16)24/h7-10,12,14,18-19,29H,2-6,11,13,15H2,1H3.
What are the key properties of methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate?
methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxylate is sourced from PubChem (CID 11385494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).