N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H21FN4O3S — CID 46528319

IUPACN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C21H21FN4O3S/c1-25-12-10-23-20(25)19(16-5-3-4-6-17(16)22)24-21(27)15-7-8-18-14(13-15)9-11-26(18)30(2,28)29/h3-8,10,12-13,19H,9,11H2,1-2H3,(H,24,27)
InChIKeyKWEKZQQHGFALMY-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.40
Rot. Bonds5

About N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 46528319) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID46528319
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C21H21FN4O3S/c1-25-12-10-23-20(25)19(16-5-3-4-6-17(16)22)24-21(27)15-7-8-18-14(13-15)9-11-26(18)30(2,28)29/h3-8,10,12-13,19H,9,11H2,1-2H3,(H,24,27)
InChIKeyKWEKZQQHGFALMY-UHFFFAOYSA-N
XLogP2.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 46528319) is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is Cn1ccnc1C(NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is KWEKZQQHGFALMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-12-10-23-20(25)19(16-5-3-4-6-17(16)22)24-21(27)15-7-8-18-14(13-15)9-11-26(18)30(2,28)29/h3-8,10,12-13,19H,9,11H2,1-2H3,(H,24,27).
What are the key properties of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 46528319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).