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

C17H23ClN2O4 — CID 13093613

IUPACethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-5-23-16(22)12-8-11-10(6-7-13(20)15(11)19-12)14(21)9-18-17(2,3)4;/h6-8,18-20H,5,9H2,1-4H3;1H
InChIKeyMBQKMUKASWOZFX-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.04
Rot. Bonds5

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

ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride (PubChem CID 13093613) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
PubChem CID13093613
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-5-23-16(22)12-8-11-10(6-7-13(20)15(11)19-12)14(21)9-18-17(2,3)4;/h6-8,18-20H,5,9H2,1-4H3;1H
InChIKeyMBQKMUKASWOZFX-UHFFFAOYSA-N
XLogP3.04
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride (CID 13093613) is ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride is CCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl.
What is the InChIKey of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The InChIKey is MBQKMUKASWOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.ClH/c1-5-23-16(22)12-8-11-10(6-7-13(20)15(11)19-12)14(21)9-18-17(2,3)4;/h6-8,18-20H,5,9H2,1-4H3;1H.
What are the key properties of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 13093613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).