N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C18H21N3O3S — CID 119548178

IUPACN-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(N)cc3)ccc21
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21-11-9-14-12-15(4-7-17(14)21)18(22)20-10-8-13-2-5-16(19)6-3-13/h2-7,12H,8-11,19H2,1H3,(H,20,22)
InChIKeyQNRAFKHGBXVHDF-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.56
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 119548178) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID119548178
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(N)cc3)ccc21
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21-11-9-14-12-15(4-7-17(14)21)18(22)20-10-8-13-2-5-16(19)6-3-13/h2-7,12H,8-11,19H2,1H3,(H,20,22)
InChIKeyQNRAFKHGBXVHDF-UHFFFAOYSA-N
XLogP1.56
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100801339
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783532
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
N-[3-(2-methoxyethoxy)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55407812
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 119548178) is N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(N)cc3)ccc21.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is QNRAFKHGBXVHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-25(23,24)21-11-9-14-12-15(4-7-17(14)21)18(22)20-10-8-13-2-5-16(19)6-3-13/h2-7,12H,8-11,19H2,1H3,(H,20,22).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 119548178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).