3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H24ClFN4O3 — CID 78035748

IUPAC3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C30H24ClFN4O3/c31-21-9-17(10-22(32)14-21)11-27(36-28(38)13-20-16-35-26-7-6-23(37)15-25(20)26)29-24(5-2-8-34-29)18-3-1-4-19(12-18)30(33)39/h1-10,12,14-16,27,35,37H,11,13H2,(H2,33,39)(H,36,38)
InChIKeyWHUQIMXDEXMXFF-UHFFFAOYSA-N
MW543.00 g/mol
LogP5.47
Rot. Bonds8

About 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 78035748) has the molecular formula C30H24ClFN4O3 and a molecular weight of 543.00 g/mol. Its IUPAC name is 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID78035748
Molecular FormulaC30H24ClFN4O3
Molecular Weight543.00 g/mol
Exact Mass542.15
IUPAC Name3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C30H24ClFN4O3/c31-21-9-17(10-22(32)14-21)11-27(36-28(38)13-20-16-35-26-7-6-23(37)15-25(20)26)29-24(5-2-8-34-29)18-3-1-4-19(12-18)30(33)39/h1-10,12,14-16,27,35,37H,11,13H2,(H2,33,39)(H,36,38)
InChIKeyWHUQIMXDEXMXFF-UHFFFAOYSA-N
XLogP5.47
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 78035748) is 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1.
What is the InChIKey of 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is WHUQIMXDEXMXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN4O3/c31-21-9-17(10-22(32)14-21)11-27(36-28(38)13-20-16-35-26-7-6-23(37)15-25(20)26)29-24(5-2-8-34-29)18-3-1-4-19(12-18)30(33)39/h1-10,12,14-16,27,35,37H,11,13H2,(H2,33,39)(H,36,38).
What are the key properties of 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 543.00 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 78035748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).