(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine

C26H28FN3O — CID 11154291

IUPAC(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
SMILESCCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(ccc3ncccc23)C1
InChIInChI=1S/C26H28FN3O/c1-2-12-30(13-4-5-19-16-29-25-10-8-20(27)15-23(19)25)21-14-18-7-9-24-22(6-3-11-28-24)26(18)31-17-21/h3,6-11,15-16,21,29H,2,4-5,12-14,17H2,1H3/t21-/m0/s1
InChIKeyPVLHJBACUBNDAT-NRFANRHFSA-N
MW417.53 g/mol
LogP5.50
Rot. Bonds7

About (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine

(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine (PubChem CID 11154291) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine.

Molecular Properties

Compound Name(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
PubChem CID11154291
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
SMILESCCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(ccc3ncccc23)C1
InChIInChI=1S/C26H28FN3O/c1-2-12-30(13-4-5-19-16-29-25-10-8-20(27)15-23(19)25)21-14-18-7-9-24-22(6-3-11-28-24)26(18)31-17-21/h3,6-11,15-16,21,29H,2,4-5,12-14,17H2,1H3/t21-/m0/s1
InChIKeyPVLHJBACUBNDAT-NRFANRHFSA-N
XLogP5.50
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine?
The IUPAC name of (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine (CID 11154291) is (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine.
What is the SMILES notation for (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine?
The canonical SMILES for (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine is CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(ccc3ncccc23)C1.
What is the InChIKey of (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine?
The InChIKey is PVLHJBACUBNDAT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-2-12-30(13-4-5-19-16-29-25-10-8-20(27)15-23(19)25)21-14-18-7-9-24-22(6-3-11-28-24)26(18)31-17-21/h3,6-11,15-16,21,29H,2,4-5,12-14,17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine?
(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine has a molecular weight of 417.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine is sourced from PubChem (CID 11154291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).