N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide

C21H25N3O2S — CID 7498454

IUPACN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIInChI=1S/C21H25N3O2S/c1-4-15-27(25,26)22-16-21(18-9-11-19(12-10-18)23(2)3)24-14-13-17-7-5-6-8-20(17)24/h1,5-12,21-22H,13-16H2,2-3H3/t21-/m1/s1
InChIKeyQVGJKGRNYZLGFN-OAQYLSRUSA-N
MW383.52 g/mol
LogP2.41
Rot. Bonds7

About N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (PubChem CID 7498454) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
PubChem CID7498454
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIInChI=1S/C21H25N3O2S/c1-4-15-27(25,26)22-16-21(18-9-11-19(12-10-18)23(2)3)24-14-13-17-7-5-6-8-20(17)24/h1,5-12,21-22H,13-16H2,2-3H3/t21-/m1/s1
InChIKeyQVGJKGRNYZLGFN-OAQYLSRUSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 43956633
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 20962713
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498440
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]prop-2-yne-1-sulfonamide
CID 43957122
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962721
5-chloro-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]thiophene-2-sulfonamide
CID 26792369
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27420723
2,5-dichloro-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 43956613
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20962715
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 27476571
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (CID 7498454) is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is C#CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21.
What is the InChIKey of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The InChIKey is QVGJKGRNYZLGFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-15-27(25,26)22-16-21(18-9-11-19(12-10-18)23(2)3)24-14-13-17-7-5-6-8-20(17)24/h1,5-12,21-22H,13-16H2,2-3H3/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is sourced from PubChem (CID 7498454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).