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

C17H22N2O4 — CID 13093612

IUPACethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C17H22N2O4/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
InChIKeyNMLAUNIMOXMLQQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13093612) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13093612
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C17H22N2O4/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
InChIKeyNMLAUNIMOXMLQQ-UHFFFAOYSA-N
XLogP2.62
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.62
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?
The IUPAC name of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13093612) is ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.
What is the InChIKey of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is NMLAUNIMOXMLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/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.
What are the key properties of ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
ethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.62, 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 is sourced from PubChem (CID 13093612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).