3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

C23H22ClN5O4 — CID 58578908

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C23H22ClN5O4/c1-23(2,19(30)31)13-29-21(32)27-20(26-17-7-8-18-15(11-17)9-10-25-18)28(22(29)33)12-14-3-5-16(24)6-4-14/h3-11,25H,12-13H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyCISPGXOHZZTVHA-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.44
Rot. Bonds7

About 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 58578908) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID58578908
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C23H22ClN5O4/c1-23(2,19(30)31)13-29-21(32)27-20(26-17-7-8-18-15(11-17)9-10-25-18)28(22(29)33)12-14-3-5-16(24)6-4-14/h3-11,25H,12-13H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyCISPGXOHZZTVHA-UHFFFAOYSA-N
XLogP3.44
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 58578908) is 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is CISPGXOHZZTVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-23(2,19(30)31)13-29-21(32)27-20(26-17-7-8-18-15(11-17)9-10-25-18)28(22(29)33)12-14-3-5-16(24)6-4-14/h3-11,25H,12-13H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 467.91 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58578908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).