6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one

C30H38Cl2N4O3 — CID 24948991

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
SMILESO=C(CN(C1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)N1CCN(CCCO)CC1
InChIInChI=1S/C30H38Cl2N4O3/c31-23-7-4-6-22(18-23)20-30(26-11-10-24(32)19-27(26)33-29(30)39)36(25-8-2-1-3-9-25)21-28(38)35-15-13-34(14-16-35)12-5-17-37/h4,6-7,10-11,18-19,25,37H,1-3,5,8-9,12-17,20-21H2,(H,33,39)
InChIKeyOPMRXCPUDVALCT-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.54
Rot. Bonds9

About 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one

6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one (PubChem CID 24948991) has the molecular formula C30H38Cl2N4O3 and a molecular weight of 573.57 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
PubChem CID24948991
Molecular FormulaC30H38Cl2N4O3
Molecular Weight573.57 g/mol
Exact Mass572.23
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
SMILESO=C(CN(C1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)N1CCN(CCCO)CC1
InChIInChI=1S/C30H38Cl2N4O3/c31-23-7-4-6-22(18-23)20-30(26-11-10-24(32)19-27(26)33-29(30)39)36(25-8-2-1-3-9-25)21-28(38)35-15-13-34(14-16-35)12-5-17-37/h4,6-7,10-11,18-19,25,37H,1-3,5,8-9,12-17,20-21H2,(H,33,39)
InChIKeyOPMRXCPUDVALCT-UHFFFAOYSA-N
XLogP4.54
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
CID 57479159
[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-morpholin-4-ylethyl)amino]-1H-indol-2-one
CID 57479190
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-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
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]-[(1R)-3-methylcyclohexyl]amino]-N-morpholin-4-ylacetamide
CID 66992066
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
6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
CID 70887965
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-pentan-3-ylamino]-N-cyclohexylacetamide
CID 57479231

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one (CID 24948991) is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one is O=C(CN(C1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)N1CCN(CCCO)CC1.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The InChIKey is OPMRXCPUDVALCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O3/c31-23-7-4-6-22(18-23)20-30(26-11-10-24(32)19-27(26)33-29(30)39)36(25-8-2-1-3-9-25)21-28(38)35-15-13-34(14-16-35)12-5-17-37/h4,6-7,10-11,18-19,25,37H,1-3,5,8-9,12-17,20-21H2,(H,33,39).
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one has a molecular weight of 573.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one is sourced from PubChem (CID 24948991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).