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

C57H44N6O5 — CID 146190282

IUPACmethyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccccc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccc(-c7ccc8[nH]cc(C(C)c9[nH]c%10ccccc%10c9CO)c8c7)cc6c5C=O)c4c3)cc12
InChIInChI=1S/C57H44N6O5/c1-29(53-44(27-64)36-9-5-7-11-49(36)61-53)42-25-59-47-16-12-31(20-37(42)47)33-14-18-50-39(22-33)45(28-65)55(63-50)56(66)43-26-60-48-17-13-32(21-38(43)48)34-15-19-51-40(23-34)52(57(67)68-3)54(62-51)30(2)41-24-58-46-10-6-4-8-35(41)46/h4-26,28-30,58-64H,27H2,1-3H3
InChIKeyOKILAOIYEUPQJP-UHFFFAOYSA-N
MW893.02 g/mol
LogP12.53
Rot. Bonds11

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

methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate (PubChem CID 146190282) has the molecular formula C57H44N6O5 and a molecular weight of 893.02 g/mol. Its IUPAC name is methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate
PubChem CID146190282
Molecular FormulaC57H44N6O5
Molecular Weight893.02 g/mol
Exact Mass892.34
IUPAC Namemethyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccccc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccc(-c7ccc8[nH]cc(C(C)c9[nH]c%10ccccc%10c9CO)c8c7)cc6c5C=O)c4c3)cc12
InChIInChI=1S/C57H44N6O5/c1-29(53-44(27-64)36-9-5-7-11-49(36)61-53)42-25-59-47-16-12-31(20-37(42)47)33-14-18-50-39(22-33)45(28-65)55(63-50)56(66)43-26-60-48-17-13-32(21-38(43)48)34-15-19-51-40(23-34)52(57(67)68-3)54(62-51)30(2)41-24-58-46-10-6-4-8-35(41)46/h4-26,28-30,58-64H,27H2,1-3H3
InChIKeyOKILAOIYEUPQJP-UHFFFAOYSA-N
XLogP12.53
TPSA175.41 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 512.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(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-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate (CID 146190282) is methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate is COC(=O)c1c(C(C)c2c[nH]c3ccccc23)[nH]c2ccc(-c3ccc4[nH]cc(C(=O)c5[nH]c6ccc(-c7ccc8[nH]cc(C(C)c9[nH]c%10ccccc%10c9CO)c8c7)cc6c5C=O)c4c3)cc12.
What is the InChIKey of methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate?
The InChIKey is OKILAOIYEUPQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N6O5/c1-29(53-44(27-64)36-9-5-7-11-49(36)61-53)42-25-59-47-16-12-31(20-37(42)47)33-14-18-50-39(22-33)45(28-65)55(63-50)56(66)43-26-60-48-17-13-32(21-38(43)48)34-15-19-51-40(23-34)52(57(67)68-3)54(62-51)30(2)41-24-58-46-10-6-4-8-35(41)46/h4-26,28-30,58-64H,27H2,1-3H3.
What are the key properties of methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate?
methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate has a molecular weight of 893.02 g/mol, XLogP of 12.53, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146190282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).