6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid

C11H12Cl2N2O4S — CID 170170514

IUPAC6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid
SMILESClc1ccc2c3c([nH]c2c1Cl)CCNC3.O=S(=O)(O)O
InChIInChI=1S/C11H10Cl2N2.H2O4S/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;1-5(2,3)4/h1-2,14-15H,3-5H2;(H2,1,2,3,4)
InChIKeyIPFWZFDLHWCWDU-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.47
Rot. Bonds

About 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid

6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid (PubChem CID 170170514) has the molecular formula C11H12Cl2N2O4S and a molecular weight of 339.20 g/mol. Its IUPAC name is 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid.

Molecular Properties

Compound Name6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid
PubChem CID170170514
Molecular FormulaC11H12Cl2N2O4S
Molecular Weight339.20 g/mol
Exact Mass337.99
IUPAC Name6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid
SMILESClc1ccc2c3c([nH]c2c1Cl)CCNC3.O=S(=O)(O)O
InChIInChI=1S/C11H10Cl2N2.H2O4S/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;1-5(2,3)4/h1-2,14-15H,3-5H2;(H2,1,2,3,4)
InChIKeyIPFWZFDLHWCWDU-UHFFFAOYSA-N
XLogP2.47
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid?
The IUPAC name of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid (CID 170170514) is 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid.
What is the SMILES notation for 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid?
The canonical SMILES for 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid is Clc1ccc2c3c([nH]c2c1Cl)CCNC3.O=S(=O)(O)O.
What is the InChIKey of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid?
The InChIKey is IPFWZFDLHWCWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2.H2O4S/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;1-5(2,3)4/h1-2,14-15H,3-5H2;(H2,1,2,3,4).
What are the key properties of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid?
6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid has a molecular weight of 339.20 g/mol, XLogP of 2.47, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;sulfuric acid is sourced from PubChem (CID 170170514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).