1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid

C18H13NO3 — CID 142763531

IUPAC1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid
SMILESCC#Cc1c(C(=O)O)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C18H13NO3/c1-2-5-16-17(18(21)22)14-6-3-4-7-15(14)19(16)12-8-10-13(20)11-9-12/h3-4,6-11,20H,1H3,(H,21,22)
InChIKeyYCJMYDOLZIYCKA-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.41
Rot. Bonds2

About 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid

1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid (PubChem CID 142763531) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid
PubChem CID142763531
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid
SMILESCC#Cc1c(C(=O)O)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C18H13NO3/c1-2-5-16-17(18(21)22)14-6-3-4-7-15(14)19(16)12-8-10-13(20)11-9-12/h3-4,6-11,20H,1H3,(H,21,22)
InChIKeyYCJMYDOLZIYCKA-UHFFFAOYSA-N
XLogP3.41
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-2-phenylindole-3-carbonitrile;1-(4-hydroxyphenyl)-2-phenylindole-3-carboxamide;methanol
CID 161179292
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
[1-(4-hydroxyphenyl)-2-phenylindol-3-yl] N-hydroxycarbamate
CID 118071965
1-(4-hydroxyphenyl)-2-methylindole-3-carbaldehyde
CID 87772568
1-chloro-2-phenylindole-3-carboxylic acid
CID 174717674
4-[3-[(E)-hydroxyiminomethyl]-2-phenylindol-1-yl]phenol
CID 87343577
1-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]ethanone
CID 141209128
[1-(4-hydroxyphenyl)-2-[(E)-prop-1-enyl]indol-3-yl] carbamate
CID 118071973
3-(2-hydroxyphenyl)-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 15721861
2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid
CID 171347662

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid (CID 142763531) is 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid is CC#Cc1c(C(=O)O)c2ccccc2n1-c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid?
The InChIKey is YCJMYDOLZIYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-2-5-16-17(18(21)22)14-6-3-4-7-15(14)19(16)12-8-10-13(20)11-9-12/h3-4,6-11,20H,1H3,(H,21,22).
What are the key properties of 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid?
1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid is sourced from PubChem (CID 142763531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).