[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium

C16H16N3O3S+ — CID 143661049

IUPAC[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium
SMILESCNc1c(-c2cccnc2[SH2+])c(OC)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C16H15N3O3S/c1-17-14-12(9-4-3-5-18-15(9)23)11(22-2)7-8-6-10(16(20)21)19-13(8)14/h3-7,17,19H,1-2H3,(H,18,23)(H,20,21)/p+1
InChIKeyBFUNGGRIOGVVBS-UHFFFAOYSA-O
MW330.39 g/mol
LogP2.35
Rot. Bonds4

About [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium

[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium (PubChem CID 143661049) has the molecular formula C16H16N3O3S+ and a molecular weight of 330.39 g/mol. Its IUPAC name is [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium.

Molecular Properties

Compound Name[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium
PubChem CID143661049
Molecular FormulaC16H16N3O3S+
Molecular Weight330.39 g/mol
Exact Mass330.09
IUPAC Name[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium
SMILESCNc1c(-c2cccnc2[SH2+])c(OC)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C16H15N3O3S/c1-17-14-12(9-4-3-5-18-15(9)23)11(22-2)7-8-6-10(16(20)21)19-13(8)14/h3-7,17,19H,1-2H3,(H,18,23)(H,20,21)/p+1
InChIKeyBFUNGGRIOGVVBS-UHFFFAOYSA-O
XLogP2.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium with MolForge

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Related Compounds

5,7-dimethoxy-1H-indole-2-carboxylic acid
CID 7131354
4-(2-ethoxy-3-pyridinyl)-3,5-dimethoxybenzoic acid
CID 122564734
molecular hydrogen;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 156715490
7-methoxy-5-[(5-methyl-2-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 58236988
5-(2-methoxyethoxy)-4-oxo-1H-1,10-phenanthroline-2-carboxylic acid
CID 67589711
4-(2-carboxy-5-hydroxy-1H-indol-7-yl)-5-methoxy-1H-indole-2-carboxylic acid
CID 166764984
6-methoxyquinoline-7-carboxylic acid
CID 131314399
3-(4-methoxy-2,5-dimethylphenyl)pyridine-2-carboxylic acid
CID 107525139
5-(2-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 22507236
5-methyl-4-quinolin-8-yl-1H-pyrrole-2-carboxylic acid
CID 122568161
2-(2,4,6-trimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252679
7-acetyl-4-methoxy-1H-indole-2-carboxylic acid
CID 12908193

Frequently Asked Questions

What is the IUPAC name of [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium?
The IUPAC name of [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium (CID 143661049) is [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium.
What is the SMILES notation for [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium?
The canonical SMILES for [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium is CNc1c(-c2cccnc2[SH2+])c(OC)cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium?
The InChIKey is BFUNGGRIOGVVBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O3S/c1-17-14-12(9-4-3-5-18-15(9)23)11(22-2)7-8-6-10(16(20)21)19-13(8)14/h3-7,17,19H,1-2H3,(H,18,23)(H,20,21)/p+1.
What are the key properties of [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium?
[3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium has a molecular weight of 330.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-carboxy-5-methoxy-7-(methylamino)-1H-indol-6-yl]-2-pyridinyl]sulfanium is sourced from PubChem (CID 143661049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).