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

C21H25N3O2S — CID 43956633

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NCC(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
InChIKeyQVGJKGRNYZLGFN-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.41
Rot. Bonds7

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

N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (PubChem CID 43956633) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
PubChem CID43956633
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)NCC(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
InChIKeyQVGJKGRNYZLGFN-UHFFFAOYSA-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'}

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Related Compounds

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 7498454
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
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
2,5-dichloro-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 43956613
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide (CID 43956633) is N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is C#CCS(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCc2ccccc21.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
The InChIKey is QVGJKGRNYZLGFN-UHFFFAOYSA-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.
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide?
N-[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-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide is sourced from PubChem (CID 43956633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).