4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid

C16H9ClN2O3 — CID 58437473

IUPAC4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(Cl)ccc12
InChIInChI=1S/C16H9ClN2O3/c17-10-1-3-12-9(7-18)8-19(14(12)5-10)11-2-4-13(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22)
InChIKeyCCBNOUGQSUBCMC-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.56
Rot. Bonds2

About 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid

4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437473) has the molecular formula C16H9ClN2O3 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437473
Molecular FormulaC16H9ClN2O3
Molecular Weight312.71 g/mol
Exact Mass312.03
IUPAC Name4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(Cl)ccc12
InChIInChI=1S/C16H9ClN2O3/c17-10-1-3-12-9(7-18)8-19(14(12)5-10)11-2-4-13(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22)
InChIKeyCCBNOUGQSUBCMC-UHFFFAOYSA-N
XLogP3.56
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid (CID 58437473) is 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(Cl)ccc12.
What is the InChIKey of 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is CCBNOUGQSUBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3/c17-10-1-3-12-9(7-18)8-19(14(12)5-10)11-2-4-13(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22).
What are the key properties of 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 312.71 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).