2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

C47H38F6N6O3 — CID 174735227

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(C(F)(F)F)nc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc12
InChIInChI=1S/C47H38F6N6O3/c1-61-37-17-9-7-15-35(37)58-43(27-19-21-39(56-23-27)46(48,49)50)41(31-25-54-33-13-5-3-11-29(31)33)45(60)42(32-26-55-34-14-6-4-12-30(32)34)44(59-36-16-8-10-18-38(36)62-2)28-20-22-40(57-24-28)47(51,52)53/h3-26,41-44,54-55,58-59H,1-2H3
InChIKeyJYOMMIFOQGFFKR-UHFFFAOYSA-N
MW848.85 g/mol
LogP11.64
Rot. Bonds14

About 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (PubChem CID 174735227) has the molecular formula C47H38F6N6O3 and a molecular weight of 848.85 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
PubChem CID174735227
Molecular FormulaC47H38F6N6O3
Molecular Weight848.85 g/mol
Exact Mass848.29
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(C(F)(F)F)nc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc12
InChIInChI=1S/C47H38F6N6O3/c1-61-37-17-9-7-15-35(37)58-43(27-19-21-39(56-23-27)46(48,49)50)41(31-25-54-33-13-5-3-11-29(31)33)45(60)42(32-26-55-34-14-6-4-12-30(32)34)44(59-36-16-8-10-18-38(36)62-2)28-20-22-40(57-24-28)47(51,52)53/h3-26,41-44,54-55,58-59H,1-2H3
InChIKeyJYOMMIFOQGFFKR-UHFFFAOYSA-N
XLogP11.64
TPSA116.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.85
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (CID 174735227) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The canonical SMILES for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is COc1ccccc1NC(c1ccc(C(F)(F)F)nc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The InChIKey is JYOMMIFOQGFFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F6N6O3/c1-61-37-17-9-7-15-35(37)58-43(27-19-21-39(56-23-27)46(48,49)50)41(31-25-54-33-13-5-3-11-29(31)33)45(60)42(32-26-55-34-14-6-4-12-30(32)34)44(59-36-16-8-10-18-38(36)62-2)28-20-22-40(57-24-28)47(51,52)53/h3-26,41-44,54-55,58-59H,1-2H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one has a molecular weight of 848.85 g/mol, XLogP of 11.64, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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[6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 174735227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).