methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate

C55H40N6O4 — CID 146186235

IUPACmethyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccccc6c5C=O)c4c3)cc12
InChIInChI=1S/C55H40N6O4/c1-29(42-26-57-47-16-12-31(22-39(42)47)30-11-15-45-34(19-30)20-36(59-45)21-35-25-56-46-9-5-3-7-37(35)46)52-51(55(64)65-2)41-24-33(14-18-50(41)60-52)32-13-17-48-40(23-32)43(27-58-48)54(63)53-44(28-62)38-8-4-6-10-49(38)61-53/h3-20,22-29,56-61H,21H2,1-2H3
InChIKeyDWYBULHPXGNHJO-UHFFFAOYSA-N
MW848.96 g/mol
LogP12.48
Rot. Bonds10

About methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate

methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (PubChem CID 146186235) has the molecular formula C55H40N6O4 and a molecular weight of 848.96 g/mol. Its IUPAC name is methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
PubChem CID146186235
Molecular FormulaC55H40N6O4
Molecular Weight848.96 g/mol
Exact Mass848.31
IUPAC Namemethyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccccc6c5C=O)c4c3)cc12
InChIInChI=1S/C55H40N6O4/c1-29(42-26-57-47-16-12-31(22-39(42)47)30-11-15-45-34(19-30)20-36(59-45)21-35-25-56-46-9-5-3-7-37(35)46)52-51(55(64)65-2)41-24-33(14-18-50(41)60-52)32-13-17-48-40(23-32)43(27-58-48)54(63)53-44(28-62)38-8-4-6-10-49(38)61-53/h3-20,22-29,56-61H,21H2,1-2H3
InChIKeyDWYBULHPXGNHJO-UHFFFAOYSA-N
XLogP12.48
TPSA155.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 512.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (CID 146186235) is methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is COC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccccc6c5C=O)c4c3)cc12.
What is the InChIKey of methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The InChIKey is DWYBULHPXGNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N6O4/c1-29(42-26-57-47-16-12-31(22-39(42)47)30-11-15-45-34(19-30)20-36(59-45)21-35-25-56-46-9-5-3-7-37(35)46)52-51(55(64)65-2)41-24-33(14-18-50(41)60-52)32-13-17-48-40(23-32)43(27-58-48)54(63)53-44(28-62)38-8-4-6-10-49(38)61-53/h3-20,22-29,56-61H,21H2,1-2H3.
What are the key properties of methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate has a molecular weight of 848.96 g/mol, XLogP of 12.48, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146186235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).