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

C51H42N8O3 — CID 174735536

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc2nccnc2c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc2nccnc2c1)c1c[nH]c2ccccc12
InChIInChI=1S/C51H42N8O3/c1-61-45-17-9-7-15-41(45)58-49(31-19-21-39-43(27-31)54-25-23-52-39)47(35-29-56-37-13-5-3-11-33(35)37)51(60)48(36-30-57-38-14-6-4-12-34(36)38)50(59-42-16-8-10-18-46(42)62-2)32-20-22-40-44(28-32)55-26-24-53-40/h3-30,47-50,56-59H,1-2H3
InChIKeyAOXUYRGSHFBKSS-UHFFFAOYSA-N
MW814.95 g/mol
LogP10.70
Rot. Bonds14

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

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one (PubChem CID 174735536) has the molecular formula C51H42N8O3 and a molecular weight of 814.95 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one
PubChem CID174735536
Molecular FormulaC51H42N8O3
Molecular Weight814.95 g/mol
Exact Mass814.34
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc2nccnc2c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc2nccnc2c1)c1c[nH]c2ccccc12
InChIInChI=1S/C51H42N8O3/c1-61-45-17-9-7-15-41(45)58-49(31-19-21-39-43(27-31)54-25-23-52-39)47(35-29-56-37-13-5-3-11-33(35)37)51(60)48(36-30-57-38-14-6-4-12-34(36)38)50(59-42-16-8-10-18-46(42)62-2)32-20-22-40-44(28-32)55-26-24-53-40/h3-30,47-50,56-59H,1-2H3
InChIKeyAOXUYRGSHFBKSS-UHFFFAOYSA-N
XLogP10.70
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 510.70
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-di(quinoxalin-6-yl)pentan-3-one?
The IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one (CID 174735536) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one is COc1ccccc1NC(c1ccc2nccnc2c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc2nccnc2c1)c1c[nH]c2ccccc12.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one?
The InChIKey is AOXUYRGSHFBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N8O3/c1-61-45-17-9-7-15-41(45)58-49(31-19-21-39-43(27-31)54-25-23-52-39)47(35-29-56-37-13-5-3-11-33(35)37)51(60)48(36-30-57-38-14-6-4-12-34(36)38)50(59-42-16-8-10-18-46(42)62-2)32-20-22-40-44(28-32)55-26-24-53-40/h3-30,47-50,56-59H,1-2H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-di(quinoxalin-6-yl)pentan-3-one has a molecular weight of 814.95 g/mol, XLogP of 10.70, 14 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-di(quinoxalin-6-yl)pentan-3-one is sourced from PubChem (CID 174735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).