[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate

C29H31N3O4 — CID 54493684

IUPAC[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
SMILESCC(C)(C)NCC(COc1ccccc1C(=O)Nc1cccc2[nH]ccc12)OC(=O)c1ccccc1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)31-18-21(36-28(34)20-10-5-4-6-11-20)19-35-26-15-8-7-12-23(26)27(33)32-25-14-9-13-24-22(25)16-17-30-24/h4-17,21,30-31H,18-19H2,1-3H3,(H,32,33)
InChIKeyXXOKFYTVSXYMJO-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.41
Rot. Bonds9

About [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate

[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate (PubChem CID 54493684) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
PubChem CID54493684
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
SMILESCC(C)(C)NCC(COc1ccccc1C(=O)Nc1cccc2[nH]ccc12)OC(=O)c1ccccc1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)31-18-21(36-28(34)20-10-5-4-6-11-20)19-35-26-15-8-7-12-23(26)27(33)32-25-14-9-13-24-22(25)16-17-30-24/h4-17,21,30-31H,18-19H2,1-3H3,(H,32,33)
InChIKeyXXOKFYTVSXYMJO-UHFFFAOYSA-N
XLogP5.41
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate (CID 54493684) is [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate is CC(C)(C)NCC(COc1ccccc1C(=O)Nc1cccc2[nH]ccc12)OC(=O)c1ccccc1.
What is the InChIKey of [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate?
The InChIKey is XXOKFYTVSXYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)31-18-21(36-28(34)20-10-5-4-6-11-20)19-35-26-15-8-7-12-23(26)27(33)32-25-14-9-13-24-22(25)16-17-30-24/h4-17,21,30-31H,18-19H2,1-3H3,(H,32,33).
What are the key properties of [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate?
[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate has a molecular weight of 485.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate is sourced from PubChem (CID 54493684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).