butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate

C19H26N2O4 — CID 13093614

IUPACbutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H26N2O4/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4/h7-8,10,20-22H,5-6,9,11H2,1-4H3
InChIKeyJQYKFWWEJRPPKB-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.40
Rot. Bonds7

About butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate

butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13093614) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13093614
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namebutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H26N2O4/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4/h7-8,10,20-22H,5-6,9,11H2,1-4H3
InChIKeyJQYKFWWEJRPPKB-UHFFFAOYSA-N
XLogP3.40
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13093614) is butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is CCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.
What is the InChIKey of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is JQYKFWWEJRPPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4/h7-8,10,20-22H,5-6,9,11H2,1-4H3.
What are the key properties of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13093614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).