[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone

C23H27NO3 — CID 70576922

IUPAC[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone
SMILESCCOCCC(C)c1c(OC)ccc2[nH]c(C)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C23H27NO3/c1-5-27-14-13-15(2)20-19(26-4)12-11-18-22(20)21(16(3)24-18)23(25)17-9-7-6-8-10-17/h6-12,15,24H,5,13-14H2,1-4H3
InChIKeyWHEBLMGGWKMMFK-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.25
Rot. Bonds8

About [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone

[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone (PubChem CID 70576922) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone
PubChem CID70576922
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone
SMILESCCOCCC(C)c1c(OC)ccc2[nH]c(C)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C23H27NO3/c1-5-27-14-13-15(2)20-19(26-4)12-11-18-22(20)21(16(3)24-18)23(25)17-9-7-6-8-10-17/h6-12,15,24H,5,13-14H2,1-4H3
InChIKeyWHEBLMGGWKMMFK-UHFFFAOYSA-N
XLogP5.25
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone?
The IUPAC name of [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone (CID 70576922) is [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone?
The canonical SMILES for [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone is CCOCCC(C)c1c(OC)ccc2[nH]c(C)c(C(=O)c3ccccc3)c12.
What is the InChIKey of [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone?
The InChIKey is WHEBLMGGWKMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-27-14-13-15(2)20-19(26-4)12-11-18-22(20)21(16(3)24-18)23(25)17-9-7-6-8-10-17/h6-12,15,24H,5,13-14H2,1-4H3.
What are the key properties of [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone?
[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone has a molecular weight of 365.47 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone is sourced from PubChem (CID 70576922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).