3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid

C57H51N3O15 — CID 87727083

IUPAC3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid
SMILESCc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2ccc(C(=O)O)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/3C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-16(9-18(22)23)15-7-4-13(19(24)25)8-17(15)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h3*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyNPGMBUFPPRMEFQ-UHFFFAOYSA-N
MW1018.04 g/mol
LogP9.09
Rot. Bonds15

About 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid

3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid (PubChem CID 87727083) has the molecular formula C57H51N3O15 and a molecular weight of 1018.04 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid
PubChem CID87727083
Molecular FormulaC57H51N3O15
Molecular Weight1018.04 g/mol
Exact Mass1017.33
IUPAC Name3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid
SMILESCc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2ccc(C(=O)O)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/3C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-16(9-18(22)23)15-7-4-13(19(24)25)8-17(15)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h3*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyNPGMBUFPPRMEFQ-UHFFFAOYSA-N
XLogP9.09
TPSA299.28 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.04
LogP ≤ 59.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid (CID 87727083) is 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid is Cc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2ccc(C(=O)O)cc2n1Cc1ccc(O)cc1.
What is the InChIKey of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid?
The InChIKey is NPGMBUFPPRMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-16(9-18(22)23)15-7-4-13(19(24)25)8-17(15)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h3*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid?
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid has a molecular weight of 1018.04 g/mol, XLogP of 9.09, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-6-carboxylic acid is sourced from PubChem (CID 87727083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).