3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde

C14H17NO2 — CID 122204762

IUPAC3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde
SMILESCC1(C)c2cc(C=O)ccc2N2CCOC21C
InChIInChI=1S/C14H17NO2/c1-13(2)11-8-10(9-16)4-5-12(11)15-6-7-17-14(13,15)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyWCOUICOJIMJKNB-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.34
Rot. Bonds1

About 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde

3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde (PubChem CID 122204762) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde.

Molecular Properties

Compound Name3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde
PubChem CID122204762
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde
SMILESCC1(C)c2cc(C=O)ccc2N2CCOC21C
InChIInChI=1S/C14H17NO2/c1-13(2)11-8-10(9-16)4-5-12(11)15-6-7-17-14(13,15)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyWCOUICOJIMJKNB-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde?
The IUPAC name of 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde (CID 122204762) is 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde.
What is the SMILES notation for 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde?
The canonical SMILES for 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde is CC1(C)c2cc(C=O)ccc2N2CCOC21C.
What is the InChIKey of 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde?
The InChIKey is WCOUICOJIMJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2)11-8-10(9-16)4-5-12(11)15-6-7-17-14(13,15)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde?
3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde has a molecular weight of 231.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde is sourced from PubChem (CID 122204762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).