[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

C41H33N3O4 — CID 146186251

IUPAC[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1COC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12
InChIInChI=1S/C41H33N3O4/c1-24(32-22-47-36-17-9-5-12-28(32)36)40-31(21-45)27-11-4-8-16-35(27)44(40)23-48-41(46)38-29-13-3-7-15-34(29)43-39(38)37(25-18-19-25)30-20-42-33-14-6-2-10-26(30)33/h2-17,20-22,24-25,37,42-43H,18-19,23H2,1H3
InChIKeyDMPHEGHEOUNXSF-UHFFFAOYSA-N
MW631.73 g/mol
LogP9.67
Rot. Bonds9

About [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (PubChem CID 146186251) has the molecular formula C41H33N3O4 and a molecular weight of 631.73 g/mol. Its IUPAC name is [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
PubChem CID146186251
Molecular FormulaC41H33N3O4
Molecular Weight631.73 g/mol
Exact Mass631.25
IUPAC Name[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1COC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12
InChIInChI=1S/C41H33N3O4/c1-24(32-22-47-36-17-9-5-12-28(32)36)40-31(21-45)27-11-4-8-16-35(27)44(40)23-48-41(46)38-29-13-3-7-15-34(29)43-39(38)37(25-18-19-25)30-20-42-33-14-6-2-10-26(30)33/h2-17,20-22,24-25,37,42-43H,18-19,23H2,1H3
InChIKeyDMPHEGHEOUNXSF-UHFFFAOYSA-N
XLogP9.67
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The IUPAC name of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (CID 146186251) is [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.
What is the SMILES notation for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The canonical SMILES for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is CC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1COC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12.
What is the InChIKey of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The InChIKey is DMPHEGHEOUNXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O4/c1-24(32-22-47-36-17-9-5-12-28(32)36)40-31(21-45)27-11-4-8-16-35(27)44(40)23-48-41(46)38-29-13-3-7-15-34(29)43-39(38)37(25-18-19-25)30-20-42-33-14-6-2-10-26(30)33/h2-17,20-22,24-25,37,42-43H,18-19,23H2,1H3.
What are the key properties of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate has a molecular weight of 631.73 g/mol, XLogP of 9.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).