2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide

C31H29F2N3O4 — CID 58831934

IUPAC2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide
SMILESCCn1cc(C[C@H](CO)NC(=O)c2cc(-c3cc(F)c(OC)c(F)c3)nc3ccc(OC)cc23)c2ccccc21
InChIInChI=1S/C31H29F2N3O4/c1-4-36-16-19(22-7-5-6-8-29(22)36)11-20(17-37)34-31(38)24-15-28(18-12-25(32)30(40-3)26(33)13-18)35-27-10-9-21(39-2)14-23(24)27/h5-10,12-16,20,37H,4,11,17H2,1-3H3,(H,34,38)/t20-/m1/s1
InChIKeyBJTKDFQMWZFMKO-HXUWFJFHSA-N
MW545.59 g/mol
LogP5.51
Rot. Bonds9

About 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide

2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide (PubChem CID 58831934) has the molecular formula C31H29F2N3O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide
PubChem CID58831934
Molecular FormulaC31H29F2N3O4
Molecular Weight545.59 g/mol
Exact Mass545.21
IUPAC Name2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide
SMILESCCn1cc(C[C@H](CO)NC(=O)c2cc(-c3cc(F)c(OC)c(F)c3)nc3ccc(OC)cc23)c2ccccc21
InChIInChI=1S/C31H29F2N3O4/c1-4-36-16-19(22-7-5-6-8-29(22)36)11-20(17-37)34-31(38)24-15-28(18-12-25(32)30(40-3)26(33)13-18)35-27-10-9-21(39-2)14-23(24)27/h5-10,12-16,20,37H,4,11,17H2,1-3H3,(H,34,38)/t20-/m1/s1
InChIKeyBJTKDFQMWZFMKO-HXUWFJFHSA-N
XLogP5.51
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-methoxyquinoline-4-carboxamide
CID 58832071
N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide
CID 91157106
N-(1-hydroxypropan-2-yl)-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
CID 112818191
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
CID 15489616
5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 159935743
N-(2-hydroxy-1-phenylethyl)-6-methoxy-2-methylquinoline-4-carboxamide
CID 110001393
1-ethyl-6-methoxy-4-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide
CID 30132817
2-(4-methoxyphenyl)-N-[(2R)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 2165480
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
2-fluoro-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 103604548
2-(4-methoxyphenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 24542943

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide?
The IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide (CID 58831934) is 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide is CCn1cc(C[C@H](CO)NC(=O)c2cc(-c3cc(F)c(OC)c(F)c3)nc3ccc(OC)cc23)c2ccccc21.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide?
The InChIKey is BJTKDFQMWZFMKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H29F2N3O4/c1-4-36-16-19(22-7-5-6-8-29(22)36)11-20(17-37)34-31(38)24-15-28(18-12-25(32)30(40-3)26(33)13-18)35-27-10-9-21(39-2)14-23(24)27/h5-10,12-16,20,37H,4,11,17H2,1-3H3,(H,34,38)/t20-/m1/s1.
What are the key properties of 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide?
2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyphenyl)-N-[(2R)-1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-6-methoxyquinoline-4-carboxamide is sourced from PubChem (CID 58831934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).