(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine

C25H29FN2O2 — CID 11845636

IUPAC(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H29FN2O2/c1-29-24-8-3-9-25-22(24)14-20(16-30-25)28(19-6-2-7-19)12-4-5-17-15-27-23-11-10-18(26)13-21(17)23/h3,8-11,13,15,19-20,27H,2,4-7,12,14,16H2,1H3/t20-/m1/s1
InChIKeyJBNQPDCVQXSXPZ-HXUWFJFHSA-N
MW408.52 g/mol
LogP5.11
Rot. Bonds7

About (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine

(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine (PubChem CID 11845636) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
PubChem CID11845636
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H29FN2O2/c1-29-24-8-3-9-25-22(24)14-20(16-30-25)28(19-6-2-7-19)12-4-5-17-15-27-23-11-10-18(26)13-21(17)23/h3,8-11,13,15,19-20,27H,2,4-7,12,14,16H2,1H3/t20-/m1/s1
InChIKeyJBNQPDCVQXSXPZ-HXUWFJFHSA-N
XLogP5.11
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine (CID 11845636) is (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine is COc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is JBNQPDCVQXSXPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-29-24-8-3-9-25-22(24)14-20(16-30-25)28(19-6-2-7-19)12-4-5-17-15-27-23-11-10-18(26)13-21(17)23/h3,8-11,13,15,19-20,27H,2,4-7,12,14,16H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
(3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 408.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 11845636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).