1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid

C17H12ClNO5 — CID 18756450

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12ClNO5/c18-12-6-16-15(23-8-24-16)5-10(12)7-19-13-2-1-11(20)3-9(13)4-14(19)17(21)22/h1-6,20H,7-8H2,(H,21,22)
InChIKeyDRKGQXZGNQIDIZ-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.48
Rot. Bonds3

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid (PubChem CID 18756450) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid
PubChem CID18756450
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12ClNO5/c18-12-6-16-15(23-8-24-16)5-10(12)7-19-13-2-1-11(20)3-9(13)4-14(19)17(21)22/h1-6,20H,7-8H2,(H,21,22)
InChIKeyDRKGQXZGNQIDIZ-UHFFFAOYSA-N
XLogP3.48
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
1-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 9849019
1-(3,4-Dichloro-benzyl)-5-methoxy-1H-indole-2-carboxylic acid
CID 22310945
3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1-methyl-1H-indole-2-carboxylic acid
CID 71545826
5-Methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
CID 10064026
1-(6-Carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10874857
1-(3-Carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10906730
1-[(4-Carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10994854
5-[(2,6-Dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid
CID 11113672
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-propoxy-1H-indole-2-carboxylic acid
CID 44266552
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5,6-dimethoxy-1H-indole-2-carboxylic acid
CID 44266646
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid
CID 71546154

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid (CID 18756450) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid is O=C(O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid?
The InChIKey is DRKGQXZGNQIDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c18-12-6-16-15(23-8-24-16)5-10(12)7-19-13-2-1-11(20)3-9(13)4-14(19)17(21)22/h1-6,20H,7-8H2,(H,21,22).
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid has a molecular weight of 345.74 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylic acid is sourced from PubChem (CID 18756450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).