3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H15Cl2N3O2 — CID 130448087

IUPAC3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cc3ccccc3[nH]2)c(NCc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C20H15Cl2N3O2/c21-13-6-5-12(15(22)8-13)9-23-17-18(20(27)19(17)26)24-10-14-7-11-3-1-2-4-16(11)25-14/h1-8,23-25H,9-10H2
InChIKeyGFEFIMZJNVJJLF-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.29
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 130448087) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID130448087
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cc3ccccc3[nH]2)c(NCc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C20H15Cl2N3O2/c21-13-6-5-12(15(22)8-13)9-23-17-18(20(27)19(17)26)24-10-14-7-11-3-1-2-4-16(11)25-14/h1-8,23-25H,9-10H2
InChIKeyGFEFIMZJNVJJLF-UHFFFAOYSA-N
XLogP4.29
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 10663928
3-(1H-benzimidazol-2-ylmethylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione;(2,4-dichlorophenyl)methanamine;3-[(2,4-dichlorophenyl)methylamino]-4-methoxycyclobut-3-ene-1,2-dione;3,4-dimethoxycyclobut-3-ene-1,2-dione
CID 160922239
2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
CID 133299984
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(1H-indol-2-yl)acetamide
CID 5413730
2-fluoro-N-(1H-indol-2-ylmethyl)-6-methoxyaniline
CID 175932414
2-[(2-chlorophenyl)methyl]-1H-indole
CID 70108058
N-(1H-indol-2-ylmethyl)formamide
CID 54534530
2-chloro-3-[2-(1H-indol-2-yl)ethylamino]naphthalene-1,4-dione
CID 142721289
1H-indol-2-ylmethylcarbamic acid
CID 68691362
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
3-[[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]-1H-quinolin-2-one
CID 167878867

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 130448087) is 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2cc3ccccc3[nH]2)c(NCc2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is GFEFIMZJNVJJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c21-13-6-5-12(15(22)8-13)9-23-17-18(20(27)19(17)26)24-10-14-7-11-3-1-2-4-16(11)25-14/h1-8,23-25H,9-10H2.
What are the key properties of 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 400.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 130448087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).