1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid

C25H27N3O13S3 — CID 67630193

IUPAC1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid
SMILESCc1c[nH]c2ccccc12.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)Oc1c[nH]c2ccccc12.Oc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C8H7NO4S.C8H7NO.2H2O4S/c1-7-6-10-9-5-3-2-4-8(7)9;10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;10-8-5-9-7-4-2-1-3-6(7)8;2*1-5(2,3)4/h2-6,10H,1H3;1-5,9H,(H,10,11,12);1-5,9-10H;2*(H2,1,2,3,4)
InChIKeyDMGHHVLJWOAZCY-UHFFFAOYSA-N
MW673.70 g/mol
LogP4.39
Rot. Bonds2

About 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid

1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid (PubChem CID 67630193) has the molecular formula C25H27N3O13S3 and a molecular weight of 673.70 g/mol. Its IUPAC name is 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid.

Molecular Properties

Compound Name1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid
PubChem CID67630193
Molecular FormulaC25H27N3O13S3
Molecular Weight673.70 g/mol
Exact Mass673.07
IUPAC Name1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid
SMILESCc1c[nH]c2ccccc12.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)Oc1c[nH]c2ccccc12.Oc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C8H7NO4S.C8H7NO.2H2O4S/c1-7-6-10-9-5-3-2-4-8(7)9;10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;10-8-5-9-7-4-2-1-3-6(7)8;2*1-5(2,3)4/h2-6,10H,1H3;1-5,9H,(H,10,11,12);1-5,9-10H;2*(H2,1,2,3,4)
InChIKeyDMGHHVLJWOAZCY-UHFFFAOYSA-N
XLogP4.39
TPSA280.40 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 54.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;1H-indol-3-ol;sulfuric acid
CID 173008142
1H-indol-3-yloxy hydrogen sulfate
CID 141479579
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
methyl acetate;3-methyl-1H-indole
CID 90804638
3-methyl-1H-indole;N-methylmethanamine
CID 68994741
ethyl acetate;3-methyl-1H-indole
CID 68993310
ethyl formate;3-methyl-1H-indole
CID 174567776
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
3-methylperoxy-1H-indole
CID 21122990
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
CID 162426255

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid?
The IUPAC name of 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid (CID 67630193) is 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid.
What is the SMILES notation for 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid?
The canonical SMILES for 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid is Cc1c[nH]c2ccccc12.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)Oc1c[nH]c2ccccc12.Oc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid?
The InChIKey is DMGHHVLJWOAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H7NO4S.C8H7NO.2H2O4S/c1-7-6-10-9-5-3-2-4-8(7)9;10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;10-8-5-9-7-4-2-1-3-6(7)8;2*1-5(2,3)4/h2-6,10H,1H3;1-5,9H,(H,10,11,12);1-5,9-10H;2*(H2,1,2,3,4).
What are the key properties of 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid?
1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid has a molecular weight of 673.70 g/mol, XLogP of 4.39, 2 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid is sourced from PubChem (CID 67630193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).