[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone

C25H18Cl2N4O3 — CID 67244900

IUPAC[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nnc(-c3ccncc3)o1)c(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N4O3/c1-2-33-18-7-8-20-19(13-18)21(23(27)31(20)14-15-3-5-17(26)6-4-15)22(32)25-30-29-24(34-25)16-9-11-28-12-10-16/h3-13H,2,14H2,1H3
InChIKeyCXQNUFJXFVVLBF-UHFFFAOYSA-N
MW493.35 g/mol
LogP6.07
Rot. Bonds7

About [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone

[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone (PubChem CID 67244900) has the molecular formula C25H18Cl2N4O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone.

Molecular Properties

Compound Name[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone
PubChem CID67244900
Molecular FormulaC25H18Cl2N4O3
Molecular Weight493.35 g/mol
Exact Mass492.08
IUPAC Name[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1nnc(-c3ccncc3)o1)c(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N4O3/c1-2-33-18-7-8-20-19(13-18)21(23(27)31(20)14-15-3-5-17(26)6-4-15)22(32)25-30-29-24(34-25)16-9-11-28-12-10-16/h3-13H,2,14H2,1H3
InChIKeyCXQNUFJXFVVLBF-UHFFFAOYSA-N
XLogP6.07
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone?
The IUPAC name of [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone (CID 67244900) is [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone.
What is the SMILES notation for [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone?
The canonical SMILES for [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1nnc(-c3ccncc3)o1)c(Cl)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone?
The InChIKey is CXQNUFJXFVVLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O3/c1-2-33-18-7-8-20-19(13-18)21(23(27)31(20)14-15-3-5-17(26)6-4-15)22(32)25-30-29-24(34-25)16-9-11-28-12-10-16/h3-13H,2,14H2,1H3.
What are the key properties of [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone?
[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone has a molecular weight of 493.35 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanone is sourced from PubChem (CID 67244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).