N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide

C29H26FN3O5 — CID 71214703

IUPACN-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](CO)Cc3c[nH]c4cc(F)ccc34)c3ccccc3n2)cc(O)c1OC
InChIInChI=1S/C29H26FN3O5/c1-37-27-11-16(10-26(35)28(27)38-2)24-13-22(21-5-3-4-6-23(21)33-24)29(36)32-19(15-34)9-17-14-31-25-12-18(30)7-8-20(17)25/h3-8,10-14,19,31,34-35H,9,15H2,1-2H3,(H,32,36)/t19-/m1/s1
InChIKeyOHPWINUAYSYBCR-LJQANCHMSA-N
MW515.54 g/mol
LogP4.58
Rot. Bonds8

About N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide

N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 71214703) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID71214703
Molecular FormulaC29H26FN3O5
Molecular Weight515.54 g/mol
Exact Mass515.19
IUPAC NameN-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H](CO)Cc3c[nH]c4cc(F)ccc34)c3ccccc3n2)cc(O)c1OC
InChIInChI=1S/C29H26FN3O5/c1-37-27-11-16(10-26(35)28(27)38-2)24-13-22(21-5-3-4-6-23(21)33-24)29(36)32-19(15-34)9-17-14-31-25-12-18(30)7-8-20(17)25/h3-8,10-14,19,31,34-35H,9,15H2,1-2H3,(H,32,36)/t19-/m1/s1
InChIKeyOHPWINUAYSYBCR-LJQANCHMSA-N
XLogP4.58
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide (CID 71214703) is N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N[C@@H](CO)Cc3c[nH]c4cc(F)ccc34)c3ccccc3n2)cc(O)c1OC.
What is the InChIKey of N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is OHPWINUAYSYBCR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-37-27-11-16(10-26(35)28(27)38-2)24-13-22(21-5-3-4-6-23(21)33-24)29(36)32-19(15-34)9-17-14-31-25-12-18(30)7-8-20(17)25/h3-8,10-14,19,31,34-35H,9,15H2,1-2H3,(H,32,36)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide?
N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(6-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).