3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

C21H25Cl2N3O — CID 68566776

IUPAC3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCCC(C)N(CCN)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C21H25Cl2N3O/c1-3-14(2)26(10-9-24)21(13-15-5-4-6-16(22)11-15)18-8-7-17(23)12-19(18)25-20(21)27/h4-8,11-12,14H,3,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyAGFOXDVYLJMHTM-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.44
Rot. Bonds7

About 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (PubChem CID 68566776) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
PubChem CID68566776
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCCC(C)N(CCN)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C21H25Cl2N3O/c1-3-14(2)26(10-9-24)21(13-15-5-4-6-16(22)11-15)18-8-7-17(23)12-19(18)25-20(21)27/h4-8,11-12,14H,3,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyAGFOXDVYLJMHTM-UHFFFAOYSA-N
XLogP4.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one with MolForge

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Related Compounds

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethylcarbamic acid;cyclobutane
CID 68562707
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-pentan-3-ylamino]-N-cyclohexylacetamide
CID 57479231
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 57479223
6-chloro-3-[(3-chlorophenyl)methyl]-3-(pentan-3-ylamino)-1H-indol-2-one
CID 141199660
(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate
CID 68564562
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol
CID 143646843
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl(2-methylsulfinylethyl)amino]-1H-indol-2-one
CID 70888023
6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
CID 57479211
[4-[[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]acetyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174575199
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
CID 57479159
(2R)-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-3-methylbutanoic acid
CID 66991920
6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
CID 70887965

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The IUPAC name of 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (CID 68566776) is 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The canonical SMILES for 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is CCC(C)N(CCN)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The InChIKey is AGFOXDVYLJMHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-3-14(2)26(10-9-24)21(13-15-5-4-6-16(22)11-15)18-8-7-17(23)12-19(18)25-20(21)27/h4-8,11-12,14H,3,9-10,13,24H2,1-2H3,(H,25,27).
What are the key properties of 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one has a molecular weight of 406.36 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 68566776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).