1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C17H18Cl2N2O5 — CID 175603391

IUPAC1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H18Cl2N2O5/c18-9-4-5-10(19)13-12(9)17(26,14(23)20-13)8-11(22)21-16(15(24)25)6-2-1-3-7-16/h4-5,26H,1-3,6-8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyCONJYAZTUWANHB-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.43
Rot. Bonds4

About 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 175603391) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID175603391
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H18Cl2N2O5/c18-9-4-5-10(19)13-12(9)17(26,14(23)20-13)8-11(22)21-16(15(24)25)6-2-1-3-7-16/h4-5,26H,1-3,6-8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyCONJYAZTUWANHB-UHFFFAOYSA-N
XLogP2.43
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 175603391) is 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CONJYAZTUWANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c18-9-4-5-10(19)13-12(9)17(26,14(23)20-13)8-11(22)21-16(15(24)25)6-2-1-3-7-16/h4-5,26H,1-3,6-8H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 401.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175603391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).