2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid

C23H24F2N2O3 — CID 174495435

IUPAC2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid
SMILESO=C(O)Cc1ccc(F)c2c1C[C@@H](NCCCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C23H24F2N2O3/c24-16-5-7-21-18(10-16)15(12-27-21)3-1-2-8-26-17-11-19-14(9-22(28)29)4-6-20(25)23(19)30-13-17/h4-7,10,12,17,26-27H,1-3,8-9,11,13H2,(H,28,29)/t17-/m1/s1
InChIKeyXIDCZUGXDONNIO-QGZVFWFLSA-N
MW414.45 g/mol
LogP3.99
Rot. Bonds8

About 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid

2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid (PubChem CID 174495435) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid
PubChem CID174495435
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid
SMILESO=C(O)Cc1ccc(F)c2c1C[C@@H](NCCCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C23H24F2N2O3/c24-16-5-7-21-18(10-16)15(12-27-21)3-1-2-8-26-17-11-19-14(9-22(28)29)4-6-20(25)23(19)30-13-17/h4-7,10,12,17,26-27H,1-3,8-9,11,13H2,(H,28,29)/t17-/m1/s1
InChIKeyXIDCZUGXDONNIO-QGZVFWFLSA-N
XLogP3.99
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The IUPAC name of 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid (CID 174495435) is 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The canonical SMILES for 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid is O=C(O)Cc1ccc(F)c2c1C[C@@H](NCCCCc1c[nH]c3ccc(F)cc13)CO2.
What is the InChIKey of 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The InChIKey is XIDCZUGXDONNIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c24-16-5-7-21-18(10-16)15(12-27-21)3-1-2-8-26-17-11-19-14(9-22(28)29)4-6-20(25)23(19)30-13-17/h4-7,10,12,17,26-27H,1-3,8-9,11,13H2,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid has a molecular weight of 414.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid is sourced from PubChem (CID 174495435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).