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

C22H20Cl2N2O5 — CID 69488235

IUPAC3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-11(22(30)31)10-25-18(28)9-15-12(2)26(16-7-8-17(27)20(24)19(15)16)21(29)13-3-5-14(23)6-4-13/h3-8,11,27H,9-10H2,1-2H3,(H,25,28)(H,30,31)
InChIKeyOZTIBKVUTFTZOM-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.03
Rot. Bonds6

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

3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 69488235) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID69488235
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-11(22(30)31)10-25-18(28)9-15-12(2)26(16-7-8-17(27)20(24)19(15)16)21(29)13-3-5-14(23)6-4-13/h3-8,11,27H,9-10H2,1-2H3,(H,25,28)(H,30,31)
InChIKeyOZTIBKVUTFTZOM-UHFFFAOYSA-N
XLogP4.03
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69485847
3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69487316
2-[4-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487991
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate
CID 89057194
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87895671
2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
CID 87893322
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid (CID 69488235) is 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid is Cc1c(CC(=O)NCC(C)C(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is OZTIBKVUTFTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-11(22(30)31)10-25-18(28)9-15-12(2)26(16-7-8-17(27)20(24)19(15)16)21(29)13-3-5-14(23)6-4-13/h3-8,11,27H,9-10H2,1-2H3,(H,25,28)(H,30,31).
What are the key properties of 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid?
3-[[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 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 69488235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).