2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde

C38H29N3O4 — CID 146186228

IUPAC2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde
SMILESCOC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(C(C)c5coc6ccccc56)c(C=O)c4c3)cc12
InChIInChI=1S/C38H29N3O4/c1-21(31-20-45-35-10-6-4-8-25(31)35)36-30(19-43)27-16-23(12-14-34(27)40-36)22-11-13-32-26(15-22)28(17-39-32)38(44-2)37-29(18-42)24-7-3-5-9-33(24)41-37/h3-21,38-41H,1-2H3
InChIKeyZFYMRLWVNDDURY-UHFFFAOYSA-N
MW591.67 g/mol
LogP9.06
Rot. Bonds8

About 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde

2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde (PubChem CID 146186228) has the molecular formula C38H29N3O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde
PubChem CID146186228
Molecular FormulaC38H29N3O4
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Name2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde
SMILESCOC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(C(C)c5coc6ccccc56)c(C=O)c4c3)cc12
InChIInChI=1S/C38H29N3O4/c1-21(31-20-45-35-10-6-4-8-25(31)35)36-30(19-43)27-16-23(12-14-34(27)40-36)22-11-13-32-26(15-22)28(17-39-32)38(44-2)37-29(18-42)24-7-3-5-9-33(24)41-37/h3-21,38-41H,1-2H3
InChIKeyZFYMRLWVNDDURY-UHFFFAOYSA-N
XLogP9.06
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde (CID 146186228) is 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde is COC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(C(C)c5coc6ccccc56)c(C=O)c4c3)cc12.
What is the InChIKey of 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde?
The InChIKey is ZFYMRLWVNDDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O4/c1-21(31-20-45-35-10-6-4-8-25(31)35)36-30(19-43)27-16-23(12-14-34(27)40-36)22-11-13-32-26(15-22)28(17-39-32)38(44-2)37-29(18-42)24-7-3-5-9-33(24)41-37/h3-21,38-41H,1-2H3.
What are the key properties of 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde?
2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde has a molecular weight of 591.67 g/mol, XLogP of 9.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 146186228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).