3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C38H43N9O2 — CID 162742320

IUPAC3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCn1cnc(Cn2cc(CN3CCN(CCN)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1
InChIInChI=1S/C38H43N9O2/c1-44-22-27(41-24-44)23-47-21-26(20-46-14-12-45(11-10-39)13-15-46)29-8-6-25(16-35(29)47)18-40-19-34-36(31-4-2-3-5-33(31)42-34)37-32-17-28(48)7-9-30(32)38(49)43-37/h2-9,16-17,21-22,24,37,40,42,48H,10-15,18-20,23,39H2,1H3,(H,43,49)
InChIKeyQHRQXXOHWWVWNE-UHFFFAOYSA-N
MW657.82 g/mol
LogP3.81
Rot. Bonds11

About 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 162742320) has the molecular formula C38H43N9O2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID162742320
Molecular FormulaC38H43N9O2
Molecular Weight657.82 g/mol
Exact Mass657.35
IUPAC Name3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCn1cnc(Cn2cc(CN3CCN(CCN)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1
InChIInChI=1S/C38H43N9O2/c1-44-22-27(41-24-44)23-47-21-26(20-46-14-12-45(11-10-39)13-15-46)29-8-6-25(16-35(29)47)18-40-19-34-36(31-4-2-3-5-33(31)42-34)37-32-17-28(48)7-9-30(32)38(49)43-37/h2-9,16-17,21-22,24,37,40,42,48H,10-15,18-20,23,39H2,1H3,(H,43,49)
InChIKeyQHRQXXOHWWVWNE-UHFFFAOYSA-N
XLogP3.81
TPSA132.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.82
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 162742320) is 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is Cn1cnc(Cn2cc(CN3CCN(CCN)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1.
What is the InChIKey of 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is QHRQXXOHWWVWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O2/c1-44-22-27(41-24-44)23-47-21-26(20-46-14-12-45(11-10-39)13-15-46)29-8-6-25(16-35(29)47)18-40-19-34-36(31-4-2-3-5-33(31)42-34)37-32-17-28(48)7-9-30(32)38(49)43-37/h2-9,16-17,21-22,24,37,40,42,48H,10-15,18-20,23,39H2,1H3,(H,43,49).
What are the key properties of 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 657.82 g/mol, XLogP of 3.81, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162742320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).