2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one

C49H46N4O3 — CID 174735230

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C49H46N4O3/c1-31-21-25-33(26-22-31)47(52-41-17-9-11-19-43(41)55-3)45(37-29-50-39-15-7-5-13-35(37)39)49(54)46(38-30-51-40-16-8-6-14-36(38)40)48(34-27-23-32(2)24-28-34)53-42-18-10-12-20-44(42)56-4/h5-30,45-48,50-53H,1-4H3
InChIKeySQGCWZOKVIPGCF-UHFFFAOYSA-N
MW738.93 g/mol
LogP11.43
Rot. Bonds14

About 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one (PubChem CID 174735230) has the molecular formula C49H46N4O3 and a molecular weight of 738.93 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one
PubChem CID174735230
Molecular FormulaC49H46N4O3
Molecular Weight738.93 g/mol
Exact Mass738.36
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C49H46N4O3/c1-31-21-25-33(26-22-31)47(52-41-17-9-11-19-43(41)55-3)45(37-29-50-39-15-7-5-13-35(37)39)49(54)46(38-30-51-40-16-8-6-14-36(38)40)48(34-27-23-32(2)24-28-34)53-42-18-10-12-20-44(42)56-4/h5-30,45-48,50-53H,1-4H3
InChIKeySQGCWZOKVIPGCF-UHFFFAOYSA-N
XLogP11.43
TPSA91.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 511.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one (CID 174735230) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one is COc1ccccc1NC(c1ccc(C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one?
The InChIKey is SQGCWZOKVIPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N4O3/c1-31-21-25-33(26-22-31)47(52-41-17-9-11-19-43(41)55-3)45(37-29-50-39-15-7-5-13-35(37)39)49(54)46(38-30-51-40-16-8-6-14-36(38)40)48(34-27-23-32(2)24-28-34)53-42-18-10-12-20-44(42)56-4/h5-30,45-48,50-53H,1-4H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one has a molecular weight of 738.93 g/mol, XLogP of 11.43, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(4-methylphenyl)pentan-3-one is sourced from PubChem (CID 174735230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).