4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde

C32H31N5O3 — CID 170136898

IUPAC4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde
SMILESCOC(c1cc(O)ccc1C=O)c1c(CNCc2ccc3ccn(Cc4cn(C)cn4)c3c2)[nH]c2ccccc12
InChIInChI=1S/C32H31N5O3/c1-36-17-24(34-20-36)18-37-12-11-22-8-7-21(13-30(22)37)15-33-16-29-31(26-5-3-4-6-28(26)35-29)32(40-2)27-14-25(39)10-9-23(27)19-38/h3-14,17,19-20,32-33,35,39H,15-16,18H2,1-2H3
InChIKeyNHHBGTDJMBIJJK-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.45
Rot. Bonds10

About 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde

4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde (PubChem CID 170136898) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde
PubChem CID170136898
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde
SMILESCOC(c1cc(O)ccc1C=O)c1c(CNCc2ccc3ccn(Cc4cn(C)cn4)c3c2)[nH]c2ccccc12
InChIInChI=1S/C32H31N5O3/c1-36-17-24(34-20-36)18-37-12-11-22-8-7-21(13-30(22)37)15-33-16-29-31(26-5-3-4-6-28(26)35-29)32(40-2)27-14-25(39)10-9-23(27)19-38/h3-14,17,19-20,32-33,35,39H,15-16,18H2,1-2H3
InChIKeyNHHBGTDJMBIJJK-UHFFFAOYSA-N
XLogP5.45
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde?
The IUPAC name of 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde (CID 170136898) is 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde?
The canonical SMILES for 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde is COC(c1cc(O)ccc1C=O)c1c(CNCc2ccc3ccn(Cc4cn(C)cn4)c3c2)[nH]c2ccccc12.
What is the InChIKey of 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde?
The InChIKey is NHHBGTDJMBIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-36-17-24(34-20-36)18-37-12-11-22-8-7-21(13-30(22)37)15-33-16-29-31(26-5-3-4-6-28(26)35-29)32(40-2)27-14-25(39)10-9-23(27)19-38/h3-14,17,19-20,32-33,35,39H,15-16,18H2,1-2H3.
What are the key properties of 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde?
4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde has a molecular weight of 533.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde is sourced from PubChem (CID 170136898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).