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

C43H36Cl2F4N4O10 — CID 87895671

IUPAC3-[[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
SMILESCc1c(CC(=O)NC(C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.Cc1c(CC(=O)NC(C)CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N2O5.C21H17ClF2N2O5/c1-10(7-18(29)30)26-17(28)8-14-11(2)27(22(32)12-3-5-13(23)6-4-12)16-9-15(24)21(31)20(25)19(14)16;1-9(21(30)31)25-16(27)7-13-10(2)26(20(29)11-3-5-12(22)6-4-11)15-8-14(23)19(28)18(24)17(13)15/h3-6,9-10,31H,7-8H2,1-2H3,(H,26,28)(H,29,30);3-6,8-9,28H,7H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyHULCXHBMKMIWRI-UHFFFAOYSA-N
MW915.68 g/mol
LogP7.20
Rot. Bonds11

About 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

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 (PubChem CID 87895671) has the molecular formula C43H36Cl2F4N4O10 and a molecular weight of 915.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID87895671
Molecular FormulaC43H36Cl2F4N4O10
Molecular Weight915.68 g/mol
Exact Mass914.17
IUPAC Name3-[[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
SMILESCc1c(CC(=O)NC(C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.Cc1c(CC(=O)NC(C)CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N2O5.C21H17ClF2N2O5/c1-10(7-18(29)30)26-17(28)8-14-11(2)27(22(32)12-3-5-13(23)6-4-12)16-9-15(24)21(31)20(25)19(14)16;1-9(21(30)31)25-16(27)7-13-10(2)26(20(29)11-3-5-12(22)6-4-11)15-8-14(23)19(28)18(24)17(13)15/h3-6,9-10,31H,7-8H2,1-2H3,(H,26,28)(H,29,30);3-6,8-9,28H,7H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyHULCXHBMKMIWRI-UHFFFAOYSA-N
XLogP7.20
TPSA217.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.68
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
CID 87895669
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485358
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87893501
2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid
CID 87892981
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542
3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487096
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158982314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)NC(C)C(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.Cc1c(CC(=O)NC(C)CC(=O)O)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is HULCXHBMKMIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O5.C21H17ClF2N2O5/c1-10(7-18(29)30)26-17(28)8-14-11(2)27(22(32)12-3-5-13(23)6-4-12)16-9-15(24)21(31)20(25)19(14)16;1-9(21(30)31)25-16(27)7-13-10(2)26(20(29)11-3-5-12(22)6-4-11)15-8-14(23)19(28)18(24)17(13)15/h3-6,9-10,31H,7-8H2,1-2H3,(H,26,28)(H,29,30);3-6,8-9,28H,7H2,1-2H3,(H,25,27)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 915.68 g/mol, XLogP of 7.20, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87895671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).