1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene

C31H40O5 — CID 150327416

IUPAC1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene
SMILESCCOC1=C(OCC)C(CCC2C(C(OCC)OCC)=Cc3ccccc32)c2cccc(OCC)c21
InChIInChI=1S/C31H40O5/c1-6-32-27-17-13-16-24-25(29(33-7-2)30(28(24)27)34-8-3)19-18-23-22-15-12-11-14-21(22)20-26(23)31(35-9-4)36-10-5/h11-17,20,23,25,31H,6-10,18-19H2,1-5H3
InChIKeyGOYASNSKBLMBIE-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.28
Rot. Bonds14

About 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene

1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene (PubChem CID 150327416) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene.

Molecular Properties

Compound Name1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene
PubChem CID150327416
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene
SMILESCCOC1=C(OCC)C(CCC2C(C(OCC)OCC)=Cc3ccccc32)c2cccc(OCC)c21
InChIInChI=1S/C31H40O5/c1-6-32-27-17-13-16-24-25(29(33-7-2)30(28(24)27)34-8-3)19-18-23-22-15-12-11-14-21(22)20-26(23)31(35-9-4)36-10-5/h11-17,20,23,25,31H,6-10,18-19H2,1-5H3
InChIKeyGOYASNSKBLMBIE-UHFFFAOYSA-N
XLogP7.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane
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CID 150828913
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cis-(1S,2S)-2-(2-ethoxyphenyl)cyclopropan-1-amine
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cis-(1R,2R)-2-(2-ethoxyphenyl)cyclopropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene?
The IUPAC name of 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene (CID 150327416) is 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene.
What is the SMILES notation for 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene?
The canonical SMILES for 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene is CCOC1=C(OCC)C(CCC2C(C(OCC)OCC)=Cc3ccccc32)c2cccc(OCC)c21.
What is the InChIKey of 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene?
The InChIKey is GOYASNSKBLMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-6-32-27-17-13-16-24-25(29(33-7-2)30(28(24)27)34-8-3)19-18-23-22-15-12-11-14-21(22)20-26(23)31(35-9-4)36-10-5/h11-17,20,23,25,31H,6-10,18-19H2,1-5H3.
What are the key properties of 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene?
1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene has a molecular weight of 492.66 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene is sourced from PubChem (CID 150327416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).