6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C19H18N2O4 — CID 121305510

IUPAC6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2C(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C19H18N2O4/c22-17-7-10-5-16(19(24)25)21-15(13(10)8-18(17)23)6-11-9-20-14-4-2-1-3-12(11)14/h1-4,7-9,15-16,20-23H,5-6H2,(H,24,25)
InChIKeyONELRNNBHQIPDY-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.46
Rot. Bonds3

About 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 121305510) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID121305510
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2C(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C19H18N2O4/c22-17-7-10-5-16(19(24)25)21-15(13(10)8-18(17)23)6-11-9-20-14-4-2-1-3-12(11)14/h1-4,7-9,15-16,20-23H,5-6H2,(H,24,25)
InChIKeyONELRNNBHQIPDY-UHFFFAOYSA-N
XLogP2.46
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 72998904
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 66608612
lithium 1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 175674044
(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 58537717
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
CID 142501007
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 160551950
tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
CID 45101141
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
CID 87710053
CID 87710053

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 121305510) is 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)c(O)cc2C(Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is ONELRNNBHQIPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17-7-10-5-16(19(24)25)21-15(13(10)8-18(17)23)6-11-9-20-14-4-2-1-3-12(11)14/h1-4,7-9,15-16,20-23H,5-6H2,(H,24,25).
What are the key properties of 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 121305510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).