methyl indole-3a-carboxylate

C10H9NO2 — CID 140986853

IUPACmethyl indole-3a-carboxylate
SMILESCOC(=O)C12C=CC=CC1=NC=C2
InChIInChI=1S/C10H9NO2/c1-13-9(12)10-5-3-2-4-8(10)11-7-6-10/h2-7H,1H3
InChIKeyFBPVZUJEIVRNRE-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.24
Rot. Bonds1

About methyl indole-3a-carboxylate

methyl indole-3a-carboxylate (PubChem CID 140986853) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl indole-3a-carboxylate.

Molecular Properties

Compound Namemethyl indole-3a-carboxylate
PubChem CID140986853
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl indole-3a-carboxylate
SMILESCOC(=O)C12C=CC=CC1=NC=C2
InChIInChI=1S/C10H9NO2/c1-13-9(12)10-5-3-2-4-8(10)11-7-6-10/h2-7H,1H3
InChIKeyFBPVZUJEIVRNRE-UHFFFAOYSA-N
XLogP1.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl indole-3a-carboxylate?
The IUPAC name of methyl indole-3a-carboxylate (CID 140986853) is methyl indole-3a-carboxylate.
What is the SMILES notation for methyl indole-3a-carboxylate?
The canonical SMILES for methyl indole-3a-carboxylate is COC(=O)C12C=CC=CC1=NC=C2.
What is the InChIKey of methyl indole-3a-carboxylate?
The InChIKey is FBPVZUJEIVRNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-9(12)10-5-3-2-4-8(10)11-7-6-10/h2-7H,1H3.
What are the key properties of methyl indole-3a-carboxylate?
methyl indole-3a-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl indole-3a-carboxylate is sourced from PubChem (CID 140986853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).