3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C38H32F2N4O3 — CID 71186707

IUPAC3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCc1ccccc1
InChIInChI=1S/C38H32F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h2-15,17,19-21,34,43H,16,18,22H2,1H3,(H2,41,46)(H,44,45)
InChIKeyPWIPSJXBQXFHTM-UHFFFAOYSA-N
MW630.70 g/mol
LogP7.14
Rot. Bonds11

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186707) has the molecular formula C38H32F2N4O3 and a molecular weight of 630.70 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71186707
Molecular FormulaC38H32F2N4O3
Molecular Weight630.70 g/mol
Exact Mass630.24
IUPAC Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCc1ccccc1
InChIInChI=1S/C38H32F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h2-15,17,19-21,34,43H,16,18,22H2,1H3,(H2,41,46)(H,44,45)
InChIKeyPWIPSJXBQXFHTM-UHFFFAOYSA-N
XLogP7.14
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186707) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1OCc1ccccc1.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is PWIPSJXBQXFHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N4O3/c1-23-13-33-32(20-35(23)47-22-24-7-3-2-4-8-24)28(21-43-33)18-36(45)44-34(16-25-14-29(39)19-30(40)15-25)37-31(11-6-12-42-37)26-9-5-10-27(17-26)38(41)46/h2-15,17,19-21,34,43H,16,18,22H2,1H3,(H2,41,46)(H,44,45).
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 630.70 g/mol, XLogP of 7.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).