2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C33H26Cl2N2O3 — CID 102396798

IUPAC2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(Cl)C1=O
InChIInChI=1S/C33H26Cl2N2O3/c1-33(2,3)32-25(20-11-7-8-12-24(20)37-32)27-29(35)30(38)26(28(34)31(27)39)22-16-36-23-14-13-19(15-21(22)23)40-17-18-9-5-4-6-10-18/h4-16,36-37H,17H2,1-3H3
InChIKeyLGXQFRLCXYYWQT-UHFFFAOYSA-N
MW569.49 g/mol
LogP8.28
Rot. Bonds5

About 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102396798) has the molecular formula C33H26Cl2N2O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID102396798
Molecular FormulaC33H26Cl2N2O3
Molecular Weight569.49 g/mol
Exact Mass568.13
IUPAC Name2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(Cl)C1=O
InChIInChI=1S/C33H26Cl2N2O3/c1-33(2,3)32-25(20-11-7-8-12-24(20)37-32)27-29(35)30(38)26(28(34)31(27)39)22-16-36-23-14-13-19(15-21(22)23)40-17-18-9-5-4-6-10-18/h4-16,36-37H,17H2,1-3H3
InChIKeyLGXQFRLCXYYWQT-UHFFFAOYSA-N
XLogP8.28
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308770
3-[1-[2-(dimethylamino)ethyl]-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409597
2-methyl-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 15137731
3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 67768882
N,N-dimethyl-1-[2-(5-phenylmethoxy-1H-indol-3-yl)phenyl]methanamine
CID 174402839
3-[5-[3-(dimethylamino)-2-hydroxy-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 67768522
2-chloro-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10891912
3-fluoro-5-phenylmethoxy-2-(2-phenylphenyl)-1H-indole
CID 155265615
3-(3-methylbut-2-enyl)-5-phenylmethoxy-1H-indole
CID 10935197
3-fluoro-2-(2-methylphenyl)-5-phenylmethoxy-1H-indole
CID 151415976
3-[1-[3-(dimethylamino)-2-methoxypropyl]-5-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409335
3-hydroxy-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 54708548

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 102396798) is 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)c1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(Cl)C1=O.
What is the InChIKey of 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LGXQFRLCXYYWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O3/c1-33(2,3)32-25(20-11-7-8-12-24(20)37-32)27-29(35)30(38)26(28(34)31(27)39)22-16-36-23-14-13-19(15-21(22)23)40-17-18-9-5-4-6-10-18/h4-16,36-37H,17H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 569.49 g/mol, XLogP of 8.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1H-indol-3-yl)-3,6-dichloro-5-(5-phenylmethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102396798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).