2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde

C25H25NO5 — CID 175355257

IUPAC2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde
SMILESCOc1ccc2cc(-c3oc4cc(C=O)cc(OC)c4c3CCO)n(CC3CC3)c2c1
InChIInChI=1S/C25H25NO5/c1-29-18-6-5-17-11-21(26(20(17)12-18)13-15-3-4-15)25-19(7-8-27)24-22(30-2)9-16(14-28)10-23(24)31-25/h5-6,9-12,14-15,27H,3-4,7-8,13H2,1-2H3
InChIKeyBXQSLHGNDHXYLS-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.83
Rot. Bonds8

About 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde

2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde (PubChem CID 175355257) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde
PubChem CID175355257
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde
SMILESCOc1ccc2cc(-c3oc4cc(C=O)cc(OC)c4c3CCO)n(CC3CC3)c2c1
InChIInChI=1S/C25H25NO5/c1-29-18-6-5-17-11-21(26(20(17)12-18)13-15-3-4-15)25-19(7-8-27)24-22(30-2)9-16(14-28)10-23(24)31-25/h5-6,9-12,14-15,27H,3-4,7-8,13H2,1-2H3
InChIKeyBXQSLHGNDHXYLS-UHFFFAOYSA-N
XLogP4.83
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde (CID 175355257) is 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde is COc1ccc2cc(-c3oc4cc(C=O)cc(OC)c4c3CCO)n(CC3CC3)c2c1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde?
The InChIKey is BXQSLHGNDHXYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-29-18-6-5-17-11-21(26(20(17)12-18)13-15-3-4-15)25-19(7-8-27)24-22(30-2)9-16(14-28)10-23(24)31-25/h5-6,9-12,14-15,27H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde?
2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde has a molecular weight of 419.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-methoxyindol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 175355257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).