1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

C53H56N6O3 — CID 174735581

IUPAC1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(CN(C)C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(CN(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C53H56N6O3/c1-58(2)33-35-23-27-37(28-24-35)51(56-45-19-11-13-21-47(45)61-5)49(41-31-54-43-17-9-7-15-39(41)43)53(60)50(42-32-55-44-18-10-8-16-40(42)44)52(57-46-20-12-14-22-48(46)62-6)38-29-25-36(26-30-38)34-59(3)4/h7-32,49-52,54-57H,33-34H2,1-6H3
InChIKeyLZGFBUCRALDGNS-UHFFFAOYSA-N
MW825.07 g/mol
LogP10.93
Rot. Bonds18

About 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (PubChem CID 174735581) has the molecular formula C53H56N6O3 and a molecular weight of 825.07 g/mol. Its IUPAC name is 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
PubChem CID174735581
Molecular FormulaC53H56N6O3
Molecular Weight825.07 g/mol
Exact Mass824.44
IUPAC Name1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCOc1ccccc1NC(c1ccc(CN(C)C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(CN(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C53H56N6O3/c1-58(2)33-35-23-27-37(28-24-35)51(56-45-19-11-13-21-47(45)61-5)49(41-31-54-43-17-9-7-15-39(41)43)53(60)50(42-32-55-44-18-10-8-16-40(42)44)52(57-46-20-12-14-22-48(46)62-6)38-29-25-36(26-30-38)34-59(3)4/h7-32,49-52,54-57H,33-34H2,1-6H3
InChIKeyLZGFBUCRALDGNS-UHFFFAOYSA-N
XLogP10.93
TPSA97.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The IUPAC name of 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (CID 174735581) is 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.
What is the SMILES notation for 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The canonical SMILES for 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is COc1ccccc1NC(c1ccc(CN(C)C)cc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccc(CN(C)C)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The InChIKey is LZGFBUCRALDGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N6O3/c1-58(2)33-35-23-27-37(28-24-35)51(56-45-19-11-13-21-47(45)61-5)49(41-31-54-43-17-9-7-15-39(41)43)53(60)50(42-32-55-44-18-10-8-16-40(42)44)52(57-46-20-12-14-22-48(46)62-6)38-29-25-36(26-30-38)34-59(3)4/h7-32,49-52,54-57H,33-34H2,1-6H3.
What are the key properties of 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one has a molecular weight of 825.07 g/mol, XLogP of 10.93, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-[(dimethylamino)methyl]phenyl]-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is sourced from PubChem (CID 174735581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).