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

C19H26N2O4 — CID 13093616

IUPAC2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H26N2O4/c1-11(2)10-25-18(24)14-8-13-12(6-7-15(22)17(13)21-14)16(23)9-20-19(3,4)5/h6-8,11,20-22H,9-10H2,1-5H3
InChIKeyUSQLLUPLXZCBRI-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.26
Rot. Bonds6

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

2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13093616) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13093616
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H26N2O4/c1-11(2)10-25-18(24)14-8-13-12(6-7-15(22)17(13)21-14)16(23)9-20-19(3,4)5/h6-8,11,20-22H,9-10H2,1-5H3
InChIKeyUSQLLUPLXZCBRI-UHFFFAOYSA-N
XLogP3.26
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13093616) is 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is CC(C)COC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.
What is the InChIKey of 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is USQLLUPLXZCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-11(2)10-25-18(24)14-8-13-12(6-7-15(22)17(13)21-14)16(23)9-20-19(3,4)5/h6-8,11,20-22H,9-10H2,1-5H3.
What are the key properties of 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13093616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).