1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C23H17ClFN3O4 — CID 25225428

IUPAC1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(C(N)=O)ccc3F)c2cc1Cl
InChIInChI=1S/C23H17ClFN3O4/c1-11-7-15-18(9-16(11)24)28(10-13-8-12(21(26)29)4-5-17(13)25)20(23(31)32)19(15)14-3-2-6-27-22(14)30/h2-9H,10H2,1H3,(H2,26,29)(H,27,30)(H,31,32)
InChIKeySRZWNZKQYGIHBP-UHFFFAOYSA-N
MW453.86 g/mol
LogP3.94
Rot. Bonds5

About 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25225428) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25225428
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(C(N)=O)ccc3F)c2cc1Cl
InChIInChI=1S/C23H17ClFN3O4/c1-11-7-15-18(9-16(11)24)28(10-13-8-12(21(26)29)4-5-17(13)25)20(23(31)32)19(15)14-3-2-6-27-22(14)30/h2-9H,10H2,1H3,(H2,26,29)(H,27,30)(H,31,32)
InChIKeySRZWNZKQYGIHBP-UHFFFAOYSA-N
XLogP3.94
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25225428) is 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(C(N)=O)ccc3F)c2cc1Cl.
What is the InChIKey of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is SRZWNZKQYGIHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-11-7-15-18(9-16(11)24)28(10-13-8-12(21(26)29)4-5-17(13)25)20(23(31)32)19(15)14-3-2-6-27-22(14)30/h2-9H,10H2,1H3,(H2,26,29)(H,27,30)(H,31,32).
What are the key properties of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 453.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-6-chloro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).