6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide

C17H18BrFN4O3 — CID 86935325

IUPAC6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C17H18BrFN4O3/c1-20-17(26)14-3-2-4-23(14)15(24)8-21-16(25)13-7-10-11(19)5-9(18)6-12(10)22-13/h5-7,14,22H,2-4,8H2,1H3,(H,20,26)(H,21,25)
InChIKeyJBKQKKLMNWJJMS-UHFFFAOYSA-N
MW425.26 g/mol
LogP1.54
Rot. Bonds4

About 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide

6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 86935325) has the molecular formula C17H18BrFN4O3 and a molecular weight of 425.26 g/mol. Its IUPAC name is 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID86935325
Molecular FormulaC17H18BrFN4O3
Molecular Weight425.26 g/mol
Exact Mass424.05
IUPAC Name6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C17H18BrFN4O3/c1-20-17(26)14-3-2-4-23(14)15(24)8-21-16(25)13-7-10-11(19)5-9(18)6-12(10)22-13/h5-7,14,22H,2-4,8H2,1H3,(H,20,26)(H,21,25)
InChIKeyJBKQKKLMNWJJMS-UHFFFAOYSA-N
XLogP1.54
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56534137
(2S)-1-[2-[(3,5-difluorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95319810
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-(4-bromophenyl)-5-methyl-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazole-4-carboxamide
CID 56533931
methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
1-(4-fluorophenyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 56533900
1-[2-[(3,4-dipropoxybenzoyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544385
1-(3,4-difluorophenyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 56533873
1-[2-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544358
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 138042183
(2R)-1-[2-[(4-chlorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95330581
5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
CID 119234993

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide (CID 86935325) is 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)c1cc2c(F)cc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is JBKQKKLMNWJJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O3/c1-20-17(26)14-3-2-4-23(14)15(24)8-21-16(25)13-7-10-11(19)5-9(18)6-12(10)22-13/h5-7,14,22H,2-4,8H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide?
6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 425.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 86935325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).