3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid

C32H35Cl3F3N5O6S — CID 19076516

IUPAC3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(NCCCCCN)(c3ccccc3Cl)c3cc(Cl)c(Cl)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34Cl3N5O4S.C2HF3O2/c1-3-37(4-2)29(40)36-20-12-14-21(15-13-20)43(41,42)38-27-19-26(33)25(32)18-23(27)30(28(38)39,35-17-9-5-8-16-34)22-10-6-7-11-24(22)31;3-2(4,5)1(6)7/h6-7,10-15,18-19,35H,3-5,8-9,16-17,34H2,1-2H3,(H,36,40);(H,6,7)
InChIKeyMKNBTJZOFOBZAX-UHFFFAOYSA-N
MW781.08 g/mol
LogP6.85
Rot. Bonds12

About 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid

3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid (PubChem CID 19076516) has the molecular formula C32H35Cl3F3N5O6S and a molecular weight of 781.08 g/mol. Its IUPAC name is 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid
PubChem CID19076516
Molecular FormulaC32H35Cl3F3N5O6S
Molecular Weight781.08 g/mol
Exact Mass779.13
IUPAC Name3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(NCCCCCN)(c3ccccc3Cl)c3cc(Cl)c(Cl)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34Cl3N5O4S.C2HF3O2/c1-3-37(4-2)29(40)36-20-12-14-21(15-13-20)43(41,42)38-27-19-26(33)25(32)18-23(27)30(28(38)39,35-17-9-5-8-16-34)22-10-6-7-11-24(22)31;3-2(4,5)1(6)7/h6-7,10-15,18-19,35H,3-5,8-9,16-17,34H2,1-2H3,(H,36,40);(H,6,7)
InChIKeyMKNBTJZOFOBZAX-UHFFFAOYSA-N
XLogP6.85
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid (CID 19076516) is 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(NCCCCCN)(c3ccccc3Cl)c3cc(Cl)c(Cl)cc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is MKNBTJZOFOBZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N5O4S.C2HF3O2/c1-3-37(4-2)29(40)36-20-12-14-21(15-13-20)43(41,42)38-27-19-26(33)25(32)18-23(27)30(28(38)39,35-17-9-5-8-16-34)22-10-6-7-11-24(22)31;3-2(4,5)1(6)7/h6-7,10-15,18-19,35H,3-5,8-9,16-17,34H2,1-2H3,(H,36,40);(H,6,7).
What are the key properties of 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid?
3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 781.08 g/mol, XLogP of 6.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19076516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).