1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione

C31H25Cl2N3O2 — CID 101149581

IUPAC1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)C(c3c[nH]c4c(Cl)cccc34)=C(c3c[nH]c4c(Cl)cccc34)C2=O)cc1
InChIInChI=1S/C31H25Cl2N3O2/c1-31(2,3)18-12-10-17(11-13-18)16-36-29(37)25(21-14-34-27-19(21)6-4-8-23(27)32)26(30(36)38)22-15-35-28-20(22)7-5-9-24(28)33/h4-15,34-35H,16H2,1-3H3
InChIKeyFXVHALDDRZEJTE-UHFFFAOYSA-N
MW542.47 g/mol
LogP7.73
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione

1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 101149581) has the molecular formula C31H25Cl2N3O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID101149581
Molecular FormulaC31H25Cl2N3O2
Molecular Weight542.47 g/mol
Exact Mass541.13
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)C(c3c[nH]c4c(Cl)cccc34)=C(c3c[nH]c4c(Cl)cccc34)C2=O)cc1
InChIInChI=1S/C31H25Cl2N3O2/c1-31(2,3)18-12-10-17(11-13-18)16-36-29(37)25(21-14-34-27-19(21)6-4-8-23(27)32)26(30(36)38)22-15-35-28-20(22)7-5-9-24(28)33/h4-15,34-35H,16H2,1-3H3
InChIKeyFXVHALDDRZEJTE-UHFFFAOYSA-N
XLogP7.73
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149578
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-chloro-1H-indole
CID 168941755
3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 19429586
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 45266842
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
CID 101463222
(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;methane
CID 157075713
1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione
CID 118335205
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
CID 90179814
1-(7-chloro-1H-indol-3-yl)propan-1-amine
CID 76846666
1-(7-chloro-1H-indol-3-yl)propan-1-one
CID 103474389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione (CID 101149581) is 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione is CC(C)(C)c1ccc(CN2C(=O)C(c3c[nH]c4c(Cl)cccc34)=C(c3c[nH]c4c(Cl)cccc34)C2=O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is FXVHALDDRZEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N3O2/c1-31(2,3)18-12-10-17(11-13-18)16-36-29(37)25(21-14-34-27-19(21)6-4-8-23(27)32)26(30(36)38)22-15-35-28-20(22)7-5-9-24(28)33/h4-15,34-35H,16H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 542.47 g/mol, XLogP of 7.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 101149581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).