4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid

C24H18N2O3 — CID 58437506

IUPAC4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid
SMILESCc1cc2c(cc1OCc1ccccc1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O3/c1-16-11-22-21(12-23(16)29-15-17-5-3-2-4-6-17)19(13-25)14-26(22)20-9-7-18(8-10-20)24(27)28/h2-12,14H,15H2,1H3,(H,27,28)
InChIKeyCTDXSKCSXYDTSO-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.09
Rot. Bonds5

About 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid

4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid (PubChem CID 58437506) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid
PubChem CID58437506
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid
SMILESCc1cc2c(cc1OCc1ccccc1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O3/c1-16-11-22-21(12-23(16)29-15-17-5-3-2-4-6-17)19(13-25)14-26(22)20-9-7-18(8-10-20)24(27)28/h2-12,14H,15H2,1H3,(H,27,28)
InChIKeyCTDXSKCSXYDTSO-UHFFFAOYSA-N
XLogP5.09
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid (CID 58437506) is 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid is Cc1cc2c(cc1OCc1ccccc1)c(C#N)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid?
The InChIKey is CTDXSKCSXYDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-16-11-22-21(12-23(16)29-15-17-5-3-2-4-6-17)19(13-25)14-26(22)20-9-7-18(8-10-20)24(27)28/h2-12,14H,15H2,1H3,(H,27,28).
What are the key properties of 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid?
4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-methyl-5-phenylmethoxyindol-1-yl)benzoic acid is sourced from PubChem (CID 58437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).