methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate

C19H19NO4 — CID 18522132

IUPACmethyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCO)cccc2n1Cc1ccccc1
InChIInChI=1S/C19H19NO4/c1-23-19(22)17-12-15-16(8-5-9-18(15)24-11-10-21)20(17)13-14-6-3-2-4-7-14/h2-9,12,21H,10-11,13H2,1H3
InChIKeyDHXDQZAUFBIFPO-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.85
Rot. Bonds6

About methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate

methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate (PubChem CID 18522132) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
PubChem CID18522132
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCO)cccc2n1Cc1ccccc1
InChIInChI=1S/C19H19NO4/c1-23-19(22)17-12-15-16(8-5-9-18(15)24-11-10-21)20(17)13-14-6-3-2-4-7-14/h2-9,12,21H,10-11,13H2,1H3
InChIKeyDHXDQZAUFBIFPO-UHFFFAOYSA-N
XLogP2.85
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate (CID 18522132) is methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate is COC(=O)c1cc2c(OCCO)cccc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate?
The InChIKey is DHXDQZAUFBIFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-19(22)17-12-15-16(8-5-9-18(15)24-11-10-21)20(17)13-14-6-3-2-4-7-14/h2-9,12,21H,10-11,13H2,1H3.
What are the key properties of methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate?
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate is sourced from PubChem (CID 18522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).