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

C33H31N3O4 — CID 101149578

IUPAC1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OC)cc45)C(=O)N(Cc4ccc(C(C)(C)C)cc4)C3=O)c2c1
InChIInChI=1S/C33H31N3O4/c1-33(2,3)20-8-6-19(7-9-20)18-36-31(37)29(25-16-34-27-12-10-21(39-4)14-23(25)27)30(32(36)38)26-17-35-28-13-11-22(40-5)15-24(26)28/h6-17,34-35H,18H2,1-5H3
InChIKeyRYXDZIMWBAMUOT-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.44
Rot. Bonds6

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

1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 101149578) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID101149578
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OC)cc45)C(=O)N(Cc4ccc(C(C)(C)C)cc4)C3=O)c2c1
InChIInChI=1S/C33H31N3O4/c1-33(2,3)20-8-6-19(7-9-20)18-36-31(37)29(25-16-34-27-12-10-21(39-4)14-23(25)27)30(32(36)38)26-17-35-28-13-11-22(40-5)15-24(26)28/h6-17,34-35H,18H2,1-5H3
InChIKeyRYXDZIMWBAMUOT-UHFFFAOYSA-N
XLogP6.44
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione with MolForge

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Related Compounds

3-(5-methoxy-1H-indol-3-yl)-1-methyl-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650713
3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480665
3-(6-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308775
3-azido-4-(5-methoxy-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 10661694
5-methoxy-3-(2-methylbutan-2-yl)-1H-indole
CID 106985577
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 113084367
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149580
3-(5-methoxy-1H-indol-3-yl)-3-methylbutan-1-amine
CID 84627056
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 101149578) is 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OC)cc45)C(=O)N(Cc4ccc(C(C)(C)C)cc4)C3=O)c2c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is RYXDZIMWBAMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-33(2,3)20-8-6-19(7-9-20)18-36-31(37)29(25-16-34-27-12-10-21(39-4)14-23(25)27)30(32(36)38)26-17-35-28-13-11-22(40-5)15-24(26)28/h6-17,34-35H,18H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 533.63 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 101149578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).