2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid

C24H26Cl2N2O3 — CID 57479159

IUPAC2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
SMILESO=C(O)CN(C1CCCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C24H26Cl2N2O3/c25-17-7-5-6-16(12-17)14-24(20-11-10-18(26)13-21(20)27-23(24)31)28(15-22(29)30)19-8-3-1-2-4-9-19/h5-7,10-13,19H,1-4,8-9,14-15H2,(H,27,31)(H,29,30)
InChIKeyXGFKQXZFMGHQSV-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.49
Rot. Bonds6

About 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid (PubChem CID 57479159) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
PubChem CID57479159
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
SMILESO=C(O)CN(C1CCCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C24H26Cl2N2O3/c25-17-7-5-6-16(12-17)14-24(20-11-10-18(26)13-21(20)27-23(24)31)28(15-22(29)30)19-8-3-1-2-4-9-19/h5-7,10-13,19H,1-4,8-9,14-15H2,(H,27,31)(H,29,30)
InChIKeyXGFKQXZFMGHQSV-UHFFFAOYSA-N
XLogP5.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclopentylamino]-N-cyclobutylacetamide
CID 57479175
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
CID 24948991
[1-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclohexylamino]acetyl]piperidin-4-yl] carbamate
CID 68566412
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl(2-methylsulfinylethyl)amino]-1H-indol-2-one
CID 70888023
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-[(1R,3R)-3-methylcyclohexyl]amino]-N-cyclobutylacetamide
CID 57479200
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(3-methylcyclohexyl)amino]-N-cyclobutylacetamide
CID 66991784
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl(2-morpholin-4-ylethyl)amino]-1H-indol-2-one
CID 57479190
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-[(1R)-3-methylcyclohexyl]amino]-N-morpholin-4-ylacetamide
CID 66992066
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-pentan-3-ylamino]-N-cyclohexylacetamide
CID 57479231
4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid
CID 68561960
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethylcarbamic acid;cyclobutane
CID 68562707
6-chloro-3-[(3-chlorophenyl)methyl]-3-cyclohexyl-1H-indol-2-one;N-propan-2-ylacetamide
CID 143373595

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid?
The IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid (CID 57479159) is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid?
The canonical SMILES for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid is O=C(O)CN(C1CCCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid?
The InChIKey is XGFKQXZFMGHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c25-17-7-5-6-16(12-17)14-24(20-11-10-18(26)13-21(20)27-23(24)31)28(15-22(29)30)19-8-3-1-2-4-9-19/h5-7,10-13,19H,1-4,8-9,14-15H2,(H,27,31)(H,29,30).
What are the key properties of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid?
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid has a molecular weight of 461.39 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid is sourced from PubChem (CID 57479159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).