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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Related Compounds

sodium;hydride;1-methyl-3,4-dihydro-2H-quinoline-7-sulfonic acid
CID 173415123
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088
1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
CID 45358429
CID 88515722
CID 88515722
1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 84709963
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenesulfonic acid
CID 146270874
1,2-dimethyl-2,3-dihydroindole-5-sulfonyl chloride
CID 84705466
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
CID 168709844

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).