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

C38H33F2N3O4 — CID 71185075

IUPACN-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc(-c2cccnc2C(CNC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C38H33F2N3O4/c1-45-30-12-10-25(11-13-30)31-9-6-14-41-38(31)33(26-15-28(39)18-29(40)16-26)22-43-37(44)17-27-21-42-34-20-35(46-2)36(19-32(27)34)47-23-24-7-4-3-5-8-24/h3-16,18-21,33,42H,17,22-23H2,1-2H3,(H,43,44)
InChIKeyXYJXFBDTWYUTDY-UHFFFAOYSA-N
MW633.70 g/mol
LogP7.60
Rot. Bonds12

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

N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (PubChem CID 71185075) has the molecular formula C38H33F2N3O4 and a molecular weight of 633.70 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
PubChem CID71185075
Molecular FormulaC38H33F2N3O4
Molecular Weight633.70 g/mol
Exact Mass633.24
IUPAC NameN-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc(-c2cccnc2C(CNC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C38H33F2N3O4/c1-45-30-12-10-25(11-13-30)31-9-6-14-41-38(31)33(26-15-28(39)18-29(40)16-26)22-43-37(44)17-27-21-42-34-20-35(46-2)36(19-32(27)34)47-23-24-7-4-3-5-8-24/h3-16,18-21,33,42H,17,22-23H2,1-2H3,(H,43,44)
InChIKeyXYJXFBDTWYUTDY-UHFFFAOYSA-N
XLogP7.60
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (CID 71185075) is N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is COc1ccc(-c2cccnc2C(CNC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
The InChIKey is XYJXFBDTWYUTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N3O4/c1-45-30-12-10-25(11-13-30)31-9-6-14-41-38(31)33(26-15-28(39)18-29(40)16-26)22-43-37(44)17-27-21-42-34-20-35(46-2)36(19-32(27)34)47-23-24-7-4-3-5-8-24/h3-16,18-21,33,42H,17,22-23H2,1-2H3,(H,43,44).
What are the key properties of N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?
N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide has a molecular weight of 633.70 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71185075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).