(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid

C22H23FN2O4 — CID 69187953

IUPAC(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1OC[C@H](NCCCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C22H23FN2O4/c1-28-20-7-5-16(22(26)27)18-10-15(12-29-21(18)20)24-8-2-3-13-11-25-19-6-4-14(23)9-17(13)19/h4-7,9,11,15,24-25H,2-3,8,10,12H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyRAKKHZIXKCRKFX-OAHLLOKOSA-N
MW398.43 g/mol
LogP3.54
Rot. Bonds7

About (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid

(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid (PubChem CID 69187953) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid
PubChem CID69187953
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1OC[C@H](NCCCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C22H23FN2O4/c1-28-20-7-5-16(22(26)27)18-10-15(12-29-21(18)20)24-8-2-3-13-11-25-19-6-4-14(23)9-17(13)19/h4-7,9,11,15,24-25H,2-3,8,10,12H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyRAKKHZIXKCRKFX-OAHLLOKOSA-N
XLogP3.54
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid?
The IUPAC name of (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid (CID 69187953) is (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid is COc1ccc(C(=O)O)c2c1OC[C@H](NCCCc1c[nH]c3ccc(F)cc13)C2.
What is the InChIKey of (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid?
The InChIKey is RAKKHZIXKCRKFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-28-20-7-5-16(22(26)27)18-10-15(12-29-21(18)20)24-8-2-3-13-11-25-19-6-4-14(23)9-17(13)19/h4-7,9,11,15,24-25H,2-3,8,10,12H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid?
(3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxylic acid is sourced from PubChem (CID 69187953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).