N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide

C22H22Cl4N4O2 — CID 71453392

IUPACN-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1
InChIInChI=1S/C22H22Cl4N4O2/c1-29(2)14-5-6-30(10-14)11-19(31)28-22(12-3-4-15(24)16(25)7-12)20-17(26)8-13(23)9-18(20)27-21(22)32/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,27,32)(H,28,31)/t14-,22?/m0/s1
InChIKeyKVYFVPXNWDGTIS-XLEXHMCLSA-N
MW516.26 g/mol
LogP4.25
Rot. Bonds5

About N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide

N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide (PubChem CID 71453392) has the molecular formula C22H22Cl4N4O2 and a molecular weight of 516.26 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
PubChem CID71453392
Molecular FormulaC22H22Cl4N4O2
Molecular Weight516.26 g/mol
Exact Mass514.05
IUPAC NameN-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1
InChIInChI=1S/C22H22Cl4N4O2/c1-29(2)14-5-6-30(10-14)11-19(31)28-22(12-3-4-15(24)16(25)7-12)20-17(26)8-13(23)9-18(20)27-21(22)32/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,27,32)(H,28,31)/t14-,22?/m0/s1
InChIKeyKVYFVPXNWDGTIS-XLEXHMCLSA-N
XLogP4.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.26
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide (CID 71453392) is N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide is CN(C)[C@H]1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1.
What is the InChIKey of N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide?
The InChIKey is KVYFVPXNWDGTIS-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H22Cl4N4O2/c1-29(2)14-5-6-30(10-14)11-19(31)28-22(12-3-4-15(24)16(25)7-12)20-17(26)8-13(23)9-18(20)27-21(22)32/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,27,32)(H,28,31)/t14-,22?/m0/s1.
What are the key properties of N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide?
N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide has a molecular weight of 516.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dichloro-3-(3,4-dichlorophenyl)-2-oxo-1H-indol-3-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 71453392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).