N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C24H28N4O4S — CID 91898891

IUPACN-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)CCN(C)C)cc32)=Nc2ccccc21
InChIInChI=1S/C24H28N4O4S/c1-5-12-24(30)18-8-6-7-9-20(18)25-22(24)21-17-15-16(10-11-19(17)26-23(21)29)33(31,32)28(4)14-13-27(2)3/h5-11,15,21,30H,1,12-14H2,2-4H3,(H,26,29)
InChIKeySJDBWFBIDFWMRX-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.45
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 91898891) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID91898891
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)CCN(C)C)cc32)=Nc2ccccc21
InChIInChI=1S/C24H28N4O4S/c1-5-12-24(30)18-8-6-7-9-20(18)25-22(24)21-17-15-16(10-11-19(17)26-23(21)29)33(31,32)28(4)14-13-27(2)3/h5-11,15,21,30H,1,12-14H2,2-4H3,(H,26,29)
InChIKeySJDBWFBIDFWMRX-UHFFFAOYSA-N
XLogP2.45
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 91898891) is N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is C=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)CCN(C)C)cc32)=Nc2ccccc21.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is SJDBWFBIDFWMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-12-24(30)18-8-6-7-9-20(18)25-22(24)21-17-15-16(10-11-19(17)26-23(21)29)33(31,32)28(4)14-13-27(2)3/h5-11,15,21,30H,1,12-14H2,2-4H3,(H,26,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 468.58 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 91898891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).