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

C16H20N2O4 — CID 13242201

IUPACmethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,17-19H,8H2,1-4H3
InChIKeyFAXFENONSBWRCU-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.23
Rot. Bonds4

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

methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13242201) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13242201
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,17-19H,8H2,1-4H3
InChIKeyFAXFENONSBWRCU-UHFFFAOYSA-N
XLogP2.23
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13242201) is methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.
What is the InChIKey of methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is FAXFENONSBWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,17-19H,8H2,1-4H3.
What are the key properties of methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate?
methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13242201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).