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

C31H27F2N3O3 — CID 71186872

IUPACN-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c(C)c1
InChIInChI=1S/C31H27F2N3O3/c1-18-10-24(39-2)6-7-25(18)26-4-3-9-34-31(26)29(13-19-11-21(32)15-22(33)12-19)36-30(38)14-20-17-35-28-8-5-23(37)16-27(20)28/h3-12,15-17,29,35,37H,13-14H2,1-2H3,(H,36,38)
InChIKeyYGKFUDIDASWCCR-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.17
Rot. Bonds8

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

N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 71186872) has the molecular formula C31H27F2N3O3 and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
PubChem CID71186872
Molecular FormulaC31H27F2N3O3
Molecular Weight527.57 g/mol
Exact Mass527.20
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c(C)c1
InChIInChI=1S/C31H27F2N3O3/c1-18-10-24(39-2)6-7-25(18)26-4-3-9-34-31(26)29(13-19-11-21(32)15-22(33)12-19)36-30(38)14-20-17-35-28-8-5-23(37)16-27(20)28/h3-12,15-17,29,35,37H,13-14H2,1-2H3,(H,36,38)
InChIKeyYGKFUDIDASWCCR-UHFFFAOYSA-N
XLogP6.17
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 71186872) is N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is COc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c(C)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The InChIKey is YGKFUDIDASWCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O3/c1-18-10-24(39-2)6-7-25(18)26-4-3-9-34-31(26)29(13-19-11-21(32)15-22(33)12-19)36-30(38)14-20-17-35-28-8-5-23(37)16-27(20)28/h3-12,15-17,29,35,37H,13-14H2,1-2H3,(H,36,38).
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 527.57 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 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-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71186872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).