1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol

C12H17ClN2O3S — CID 168637409

IUPAC1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol
SMILESCS(=O)(=O)N1CCc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C12H17ClN2O3S/c1-19(17,18)15-5-4-9-6-10(2-3-12(9)15)14-8-11(16)7-13/h2-3,6,11,14,16H,4-5,7-8H2,1H3
InChIKeyZHZKLHSYJSMACG-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.02
Rot. Bonds5

About 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol

1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol (PubChem CID 168637409) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol
PubChem CID168637409
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol
SMILESCS(=O)(=O)N1CCc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C12H17ClN2O3S/c1-19(17,18)15-5-4-9-6-10(2-3-12(9)15)14-8-11(16)7-13/h2-3,6,11,14,16H,4-5,7-8H2,1H3
InChIKeyZHZKLHSYJSMACG-UHFFFAOYSA-N
XLogP1.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
CID 168637976
1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389828
1-cyclopropyl-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 110303929
1-[5-(2,3-dihydroxypropylamino)-2,3-dihydroindol-1-yl]ethanone
CID 168593573
2-chloro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506182
1-(3-fluoro-4-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389850
1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389806
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 82341039
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)propane-2-sulfonamide
CID 7635711
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
1-methylsulfonyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-5-carboxamide
CID 24761444

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol (CID 168637409) is 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol is CS(=O)(=O)N1CCc2cc(NCC(O)CCl)ccc21.
What is the InChIKey of 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol?
The InChIKey is ZHZKLHSYJSMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-19(17,18)15-5-4-9-6-10(2-3-12(9)15)14-8-11(16)7-13/h2-3,6,11,14,16H,4-5,7-8H2,1H3.
What are the key properties of 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol?
1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol has a molecular weight of 304.80 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol is sourced from PubChem (CID 168637409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).