2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide

C29H32N2O2 — CID 11852499

IUPAC2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide
SMILESCCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H32N2O2/c1-5-33-25-8-6-7-21(15-25)22-11-14-27-26(16-22)23(17-28(30)32)19-31(27)18-20-9-12-24(13-10-20)29(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,32)
InChIKeySPIHHJKZCNCJAH-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.08
Rot. Bonds7

About 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide

2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide (PubChem CID 11852499) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide
PubChem CID11852499
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide
SMILESCCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H32N2O2/c1-5-33-25-8-6-7-21(15-25)22-11-14-27-26(16-22)23(17-28(30)32)19-31(27)18-20-9-12-24(13-10-20)29(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,32)
InChIKeySPIHHJKZCNCJAH-UHFFFAOYSA-N
XLogP6.08
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide (CID 11852499) is 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide is CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide?
The InChIKey is SPIHHJKZCNCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-5-33-25-8-6-7-21(15-25)22-11-14-27-26(16-22)23(17-28(30)32)19-31(27)18-20-9-12-24(13-10-20)29(2,3)4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,32).
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide?
2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-ethoxyphenyl)indol-3-yl]acetamide is sourced from PubChem (CID 11852499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).