4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid

C18H11N3O3 — CID 126667595

IUPAC4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
SMILESCn1c(C#N)cc2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)cc21
InChIInChI=1S/C18H11N3O3/c1-21-12(9-20)7-15-14(4-10(8-19)5-16(15)21)11-2-3-13(18(23)24)17(22)6-11/h2-7,22H,1H3,(H,23,24)
InChIKeyVPSWHJPSRGDDIR-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.99
Rot. Bonds2

About 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid

4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid (PubChem CID 126667595) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
PubChem CID126667595
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Name4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
SMILESCn1c(C#N)cc2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)cc21
InChIInChI=1S/C18H11N3O3/c1-21-12(9-20)7-15-14(4-10(8-19)5-16(15)21)11-2-3-13(18(23)24)17(22)6-11/h2-7,22H,1H3,(H,23,24)
InChIKeyVPSWHJPSRGDDIR-UHFFFAOYSA-N
XLogP2.99
TPSA110.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
CID 157450928
4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
CID 126667478
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
CID 126667370
4-(3-cyano-1-propan-2-ylindol-7-yl)-2-hydroxybenzoic acid
CID 126667384
4-(1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
CID 46931655
4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
CID 58056628
4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
CID 155267038
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
CID 126649401
4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477772

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid (CID 126667595) is 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid is Cn1c(C#N)cc2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)cc21.
What is the InChIKey of 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid?
The InChIKey is VPSWHJPSRGDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3/c1-21-12(9-20)7-15-14(4-10(8-19)5-16(15)21)11-2-3-13(18(23)24)17(22)6-11/h2-7,22H,1H3,(H,23,24).
What are the key properties of 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid?
4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid has a molecular weight of 317.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 126667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).