5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid

C20H12ClF2N3O4 — CID 56665383

IUPAC5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2c[nH]c(=O)[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C20H12ClF2N3O4/c21-10-2-4-15-12(5-10)16(13-7-24-20(30)25-18(13)27)17(19(28)29)26(15)8-9-1-3-11(22)6-14(9)23/h1-7H,8H2,(H,28,29)(H2,24,25,27,30)
InChIKeyLVHBJDHQEIBRCR-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.36
Rot. Bonds4

About 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid

5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid (PubChem CID 56665383) has the molecular formula C20H12ClF2N3O4 and a molecular weight of 431.78 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
PubChem CID56665383
Molecular FormulaC20H12ClF2N3O4
Molecular Weight431.78 g/mol
Exact Mass431.05
IUPAC Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2c[nH]c(=O)[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C20H12ClF2N3O4/c21-10-2-4-15-12(5-10)16(13-7-24-20(30)25-18(13)27)17(19(28)29)26(15)8-9-1-3-11(22)6-14(9)23/h1-7H,8H2,(H,28,29)(H2,24,25,27,30)
InChIKeyLVHBJDHQEIBRCR-UHFFFAOYSA-N
XLogP3.36
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid (CID 56665383) is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid is O=C(O)c1c(-c2c[nH]c(=O)[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The InChIKey is LVHBJDHQEIBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3O4/c21-10-2-4-15-12(5-10)16(13-7-24-20(30)25-18(13)27)17(19(28)29)26(15)8-9-1-3-11(22)6-14(9)23/h1-7H,8H2,(H,28,29)(H2,24,25,27,30).
What are the key properties of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid has a molecular weight of 431.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56665383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).