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

C47H44N6O5 — CID 175286337

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
SMILESCOc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cn1
InChIInChI=1S/C47H44N6O5/c1-55-39-19-11-9-17-37(39)52-45(29-21-23-41(57-3)50-25-29)43(33-27-48-35-15-7-5-13-31(33)35)47(54)44(34-28-49-36-16-8-6-14-32(34)36)46(30-22-24-42(58-4)51-26-30)53-38-18-10-12-20-40(38)56-2/h5-28,43-46,48-49,52-53H,1-4H3
InChIKeyRSZBUMNCYSCHOA-UHFFFAOYSA-N
MW772.91 g/mol
LogP9.62
Rot. Bonds16

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

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one (PubChem CID 175286337) has the molecular formula C47H44N6O5 and a molecular weight of 772.91 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
PubChem CID175286337
Molecular FormulaC47H44N6O5
Molecular Weight772.91 g/mol
Exact Mass772.34
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
SMILESCOc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cn1
InChIInChI=1S/C47H44N6O5/c1-55-39-19-11-9-17-37(39)52-45(29-21-23-41(57-3)50-25-29)43(33-27-48-35-15-7-5-13-31(33)35)47(54)44(34-28-49-36-16-8-6-14-32(34)36)46(30-22-24-42(58-4)51-26-30)53-38-18-10-12-20-40(38)56-2/h5-28,43-46,48-49,52-53H,1-4H3
InChIKeyRSZBUMNCYSCHOA-UHFFFAOYSA-N
XLogP9.62
TPSA135.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-methoxy-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-methoxy-3-pyridinyl)pentan-3-one (CID 175286337) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-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-methoxy-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-methoxy-3-pyridinyl)pentan-3-one is COc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cn1.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
The InChIKey is RSZBUMNCYSCHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N6O5/c1-55-39-19-11-9-17-37(39)52-45(29-21-23-41(57-3)50-25-29)43(33-27-48-35-15-7-5-13-31(33)35)47(54)44(34-28-49-36-16-8-6-14-32(34)36)46(30-22-24-42(58-4)51-26-30)53-38-18-10-12-20-40(38)56-2/h5-28,43-46,48-49,52-53H,1-4H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one has a molecular weight of 772.91 g/mol, XLogP of 9.62, 16 rotatable bonds, 4 hydrogen bond donors, and 9 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-methoxy-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 175286337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).