2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid

C22H20Cl2N2O5 — CID 69485847

IUPAC2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NC(C)(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-11-14(10-17(28)25-22(2,3)21(30)31)18-15(8-9-16(27)19(18)24)26(11)20(29)12-4-6-13(23)7-5-12/h4-9,27H,10H2,1-3H3,(H,25,28)(H,30,31)
InChIKeyRWBOERRJHSWBTP-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.17
Rot. Bonds5

About 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid

2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 69485847) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID69485847
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NC(C)(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-11-14(10-17(28)25-22(2,3)21(30)31)18-15(8-9-16(27)19(18)24)26(11)20(29)12-4-6-13(23)7-5-12/h4-9,27H,10H2,1-3H3,(H,25,28)(H,30,31)
InChIKeyRWBOERRJHSWBTP-UHFFFAOYSA-N
XLogP4.17
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid (CID 69485847) is 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid is Cc1c(CC(=O)NC(C)(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is RWBOERRJHSWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-11-14(10-17(28)25-22(2,3)21(30)31)18-15(8-9-16(27)19(18)24)26(11)20(29)12-4-6-13(23)7-5-12/h4-9,27H,10H2,1-3H3,(H,25,28)(H,30,31).
What are the key properties of 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 463.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 69485847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).