2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride

C9H11Cl2NO3S — CID 175331044

IUPAC2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride
SMILESCN1c2cc(S(=O)(=O)O)ccc2CC1Cl.Cl
InChIInChI=1S/C9H10ClNO3S.ClH/c1-11-8-5-7(15(12,13)14)3-2-6(8)4-9(11)10;/h2-3,5,9H,4H2,1H3,(H,12,13,14);1H
InChIKeyDTXVROZQEFUEIK-UHFFFAOYSA-N
MW284.16 g/mol
LogP1.91
Rot. Bonds1

About 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride

2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride (PubChem CID 175331044) has the molecular formula C9H11Cl2NO3S and a molecular weight of 284.16 g/mol. Its IUPAC name is 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride
PubChem CID175331044
Molecular FormulaC9H11Cl2NO3S
Molecular Weight284.16 g/mol
Exact Mass282.98
IUPAC Name2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride
SMILESCN1c2cc(S(=O)(=O)O)ccc2CC1Cl.Cl
InChIInChI=1S/C9H10ClNO3S.ClH/c1-11-8-5-7(15(12,13)14)3-2-6(8)4-9(11)10;/h2-3,5,9H,4H2,1H3,(H,12,13,14);1H
InChIKeyDTXVROZQEFUEIK-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride?
The IUPAC name of 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride (CID 175331044) is 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride?
The canonical SMILES for 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride is CN1c2cc(S(=O)(=O)O)ccc2CC1Cl.Cl.
What is the InChIKey of 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride?
The InChIKey is DTXVROZQEFUEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S.ClH/c1-11-8-5-7(15(12,13)14)3-2-6(8)4-9(11)10;/h2-3,5,9H,4H2,1H3,(H,12,13,14);1H.
What are the key properties of 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride?
2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride has a molecular weight of 284.16 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-2,3-dihydroindole-6-sulfonic acid;hydrochloride is sourced from PubChem (CID 175331044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).