N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide

C20H22FN3O3S — CID 66852503

IUPACN-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
SMILESCC(N(C)C)N(C)C(=O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H22FN3O3S/c1-14(22(2)3)23(4)20(25)18-13-24(19-8-6-5-7-17(18)19)28(26,27)16-11-9-15(21)10-12-16/h5-14H,1-4H3
InChIKeyBQTCYRVJUMNZHY-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.00
Rot. Bonds5

About N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide

N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide (PubChem CID 66852503) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
PubChem CID66852503
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
SMILESCC(N(C)C)N(C)C(=O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H22FN3O3S/c1-14(22(2)3)23(4)20(25)18-13-24(19-8-6-5-7-17(18)19)28(26,27)16-11-9-15(21)10-12-16/h5-14H,1-4H3
InChIKeyBQTCYRVJUMNZHY-UHFFFAOYSA-N
XLogP3.00
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide?
The IUPAC name of N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide (CID 66852503) is N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide is CC(N(C)C)N(C)C(=O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide?
The InChIKey is BQTCYRVJUMNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-14(22(2)3)23(4)20(25)18-13-24(19-8-6-5-7-17(18)19)28(26,27)16-11-9-15(21)10-12-16/h5-14H,1-4H3.
What are the key properties of N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide?
N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide is sourced from PubChem (CID 66852503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).