tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate

C28H28N2O3 — CID 25190813

IUPACtert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)Nc3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)30-24-12-8-7-9-22(24)19-25(30)21-16-13-20(14-17-21)15-18-26(31)29-23-10-5-4-6-11-23/h4-14,16-17,19H,15,18H2,1-3H3,(H,29,31)
InChIKeyCWWNQIXWUGATTK-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate (PubChem CID 25190813) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate
PubChem CID25190813
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)Nc3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)30-24-12-8-7-9-22(24)19-25(30)21-16-13-20(14-17-21)15-18-26(31)29-23-10-5-4-6-11-23/h4-14,16-17,19H,15,18H2,1-3H3,(H,29,31)
InChIKeyCWWNQIXWUGATTK-UHFFFAOYSA-N
XLogP6.66
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-phenyl-1H-indol-3-yl)-N,N-dipropyl-acetamide
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3-[4-(1-benzoyl-1H-indol-2-yl)phenyl]propanenitrile
CID 16725052
tert-butyl 2-[4-(2-benzenesulfonamidoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190794
tert-butyl 2-[4-(3-benzenesulfonamidopropyl)phenyl]-1H-indole-1-carboxylate
CID 25190796
tert-butyl 2-{4-[3-(phenylformamido)propyl]phenyl}-1H-indole-1-carboxylate
CID 25190802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate (CID 25190813) is tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)Nc3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate?
The InChIKey is CWWNQIXWUGATTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-28(2,3)33-27(32)30-24-12-8-7-9-22(24)19-25(30)21-16-13-20(14-17-21)15-18-26(31)29-23-10-5-4-6-11-23/h4-14,16-17,19H,15,18H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-anilino-3-oxopropyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).