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

C27H31F2N3O2 — CID 11442723

IUPAC3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCN(C)C(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C27H31F2N3O2/c1-31(2)27(33)21-9-10-24(29)26-23(21)14-20(16-34-26)32(19-6-3-7-19)12-4-5-17-15-30-25-11-8-18(28)13-22(17)25/h8-11,13,15,19-20,30H,3-7,12,14,16H2,1-2H3
InChIKeyHSYWSOJIUADOFJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.94
Rot. Bonds7

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

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11442723) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11442723
Molecular FormulaC27H31F2N3O2
Molecular Weight467.56 g/mol
Exact Mass467.24
IUPAC Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCN(C)C(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C27H31F2N3O2/c1-31(2)27(33)21-9-10-24(29)26-23(21)14-20(16-34-26)32(19-6-3-7-19)12-4-5-17-15-30-25-11-8-18(28)13-22(17)25/h8-11,13,15,19-20,30H,3-7,12,14,16H2,1-2H3
InChIKeyHSYWSOJIUADOFJ-UHFFFAOYSA-N
XLogP4.94
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
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-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide (CID 11442723) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide is CN(C)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-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is HSYWSOJIUADOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-31(2)27(33)21-9-10-24(29)26-23(21)14-20(16-34-26)32(19-6-3-7-19)12-4-5-17-15-30-25-11-8-18(28)13-22(17)25/h8-11,13,15,19-20,30H,3-7,12,14,16H2,1-2H3.
What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 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-N,N-dimethyl-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11442723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).