4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid

C24H19N3O2 — CID 58437288

IUPAC4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid
SMILESCN(C)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19N3O2/c1-26(2)20-8-3-16(4-9-20)18-7-12-23-22(13-18)19(14-25)15-27(23)21-10-5-17(6-11-21)24(28)29/h3-13,15H,1-2H3,(H,28,29)
InChIKeyTXLVACVCDVVIAC-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.93
Rot. Bonds4

About 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid

4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid (PubChem CID 58437288) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid
PubChem CID58437288
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid
SMILESCN(C)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19N3O2/c1-26(2)20-8-3-16(4-9-20)18-7-12-23-22(13-18)19(14-25)15-27(23)21-10-5-17(6-11-21)24(28)29/h3-13,15H,1-2H3,(H,28,29)
InChIKeyTXLVACVCDVVIAC-UHFFFAOYSA-N
XLogP4.93
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid (CID 58437288) is 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid is CN(C)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid?
The InChIKey is TXLVACVCDVVIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-26(2)20-8-3-16(4-9-20)18-7-12-23-22(13-18)19(14-25)15-27(23)21-10-5-17(6-11-21)24(28)29/h3-13,15H,1-2H3,(H,28,29).
What are the key properties of 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid?
4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid has a molecular weight of 381.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 58437288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).