1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile

C16H8Cl2N2O2 — CID 141459421

IUPAC1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H8Cl2N2O2/c17-12-5-9(6-13(18)15(12)21)16(22)20-8-10(7-19)11-3-1-2-4-14(11)20/h1-6,8,21H
InChIKeyUSCJLGXJGRMSMQ-UHFFFAOYSA-N
MW331.16 g/mol
LogP4.21
Rot. Bonds1

About 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile

1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile (PubChem CID 141459421) has the molecular formula C16H8Cl2N2O2 and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile
PubChem CID141459421
Molecular FormulaC16H8Cl2N2O2
Molecular Weight331.16 g/mol
Exact Mass330.00
IUPAC Name1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H8Cl2N2O2/c17-12-5-9(6-13(18)15(12)21)16(22)20-8-10(7-19)11-3-1-2-4-14(11)20/h1-6,8,21H
InChIKeyUSCJLGXJGRMSMQ-UHFFFAOYSA-N
XLogP4.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile?
The IUPAC name of 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile (CID 141459421) is 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile is N#Cc1cn(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile?
The InChIKey is USCJLGXJGRMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O2/c17-12-5-9(6-13(18)15(12)21)16(22)20-8-10(7-19)11-3-1-2-4-14(11)20/h1-6,8,21H.
What are the key properties of 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile?
1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile has a molecular weight of 331.16 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxybenzoyl)indole-3-carbonitrile is sourced from PubChem (CID 141459421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).