4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid

C23H16N2O4 — CID 25052185

IUPAC4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H16N2O4/c24-12-16-13-25(17-6-8-20(23(27)28)22(26)10-17)21-11-18(7-9-19(16)21)29-14-15-4-2-1-3-5-15/h1-11,13,26H,14H2,(H,27,28)
InChIKeyDDBNPBGQDSXOAB-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.48
Rot. Bonds5

About 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 25052185) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid
PubChem CID25052185
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H16N2O4/c24-12-16-13-25(17-6-8-20(23(27)28)22(26)10-17)21-11-18(7-9-19(16)21)29-14-15-4-2-1-3-5-15/h1-11,13,26H,14H2,(H,27,28)
InChIKeyDDBNPBGQDSXOAB-UHFFFAOYSA-N
XLogP4.48
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-Cyano-4-(furan-2-yl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59478131
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 112170
Xanthine oxidase-IN-1
CID 25052183
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
2-{2-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic acid
CID 9802248
2-{2-[4-(1-cyclopropylmethyl-1H-indol-3-yl)piperidin-1-yl]ethoxy}benzoic acid
CID 9823337
2-{2-[4-(1-cyclopropylmethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethoxy}benzoic acid
CID 9932752
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
2-methoxy-5-{4-[1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9979651
5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10003369
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407
2-(2-(4-(1-(furan-2-ylmethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 10138404

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid (CID 25052185) is 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is DDBNPBGQDSXOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c24-12-16-13-25(17-6-8-20(23(27)28)22(26)10-17)21-11-18(7-9-19(16)21)29-14-15-4-2-1-3-5-15/h1-11,13,26H,14H2,(H,27,28).
What are the key properties of 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 384.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 25052185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).