N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide

C39H35F2N3O3 — CID 123908790

IUPACN-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
SMILESCCc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C39H35F2N3O3/c1-3-25-11-13-28(14-12-25)32-10-7-15-42-39(32)35(18-27-16-30(40)20-31(41)17-27)44-38(45)19-29-23-43-34-22-36(46-2)37(21-33(29)34)47-24-26-8-5-4-6-9-26/h4-17,20-23,35,43H,3,18-19,24H2,1-2H3,(H,44,45)
InChIKeyGYALOLUTGMCTLT-UHFFFAOYSA-N
MW631.72 g/mol
LogP8.30
Rot. Bonds12

About N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide

N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (PubChem CID 123908790) has the molecular formula C39H35F2N3O3 and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
PubChem CID123908790
Molecular FormulaC39H35F2N3O3
Molecular Weight631.72 g/mol
Exact Mass631.26
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
SMILESCCc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C39H35F2N3O3/c1-3-25-11-13-28(14-12-25)32-10-7-15-42-39(32)35(18-27-16-30(40)20-31(41)17-27)44-38(45)19-29-23-43-34-22-36(46-2)37(21-33(29)34)47-24-26-8-5-4-6-9-26/h4-17,20-23,35,43H,3,18-19,24H2,1-2H3,(H,44,45)
InChIKeyGYALOLUTGMCTLT-UHFFFAOYSA-N
XLogP8.30
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 11154398
4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755
N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
CID 72703692
2-fluoro-4-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 117986194
2-(3,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 147952954
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 148905358
2-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 150435695
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 4780410
2-[(4-Acetylamino-phenyl)-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-(3,4-dimethoxy-phenyl)-acetamide
CID 3190761
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-p-tolyl-amino]-2-(3,4,5-trimethoxy-phenyl)-acetamide
CID 3190777
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-o-tolyl-amino]-2-(3,4,5-trimethoxy-phenyl)-acetamide
CID 3190812

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (CID 123908790) is N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is CCc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)cc1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The InChIKey is GYALOLUTGMCTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N3O3/c1-3-25-11-13-28(14-12-25)32-10-7-15-42-39(32)35(18-27-16-30(40)20-31(41)17-27)44-38(45)19-29-23-43-34-22-36(46-2)37(21-33(29)34)47-24-26-8-5-4-6-9-26/h4-17,20-23,35,43H,3,18-19,24H2,1-2H3,(H,44,45).
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide has a molecular weight of 631.72 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[3-(4-ethylphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 123908790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).