2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde

C11H15NO — CID 175368316

IUPAC2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde
SMILESCC1(C)CC2C=CC=CC2N1C=O
InChIInChI=1S/C11H15NO/c1-11(2)7-9-5-3-4-6-10(9)12(11)8-13/h3-6,8-10H,7H2,1-2H3
InChIKeyMXWFNOQOVOGNBX-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.74
Rot. Bonds1

About 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde

2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde (PubChem CID 175368316) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde
PubChem CID175368316
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde
SMILESCC1(C)CC2C=CC=CC2N1C=O
InChIInChI=1S/C11H15NO/c1-11(2)7-9-5-3-4-6-10(9)12(11)8-13/h3-6,8-10H,7H2,1-2H3
InChIKeyMXWFNOQOVOGNBX-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,3a,7a-Tetrahydroindol-1-yl)ethanone
CID 23091970
3-Ethyl-3a,7a-dihydroindole-1-carbaldehyde
CID 59950847
1,2-Dimethyl-2,3,3a,7a-tetrahydroindole
CID 68617749
2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde
CID 88918308
5-(Dimethylamino)-2,3,3a,7a-tetrahydroindole-1-carbaldehyde
CID 89385445
2-Methyl-2,3,3a,7a-tetrahydroindole-1-carbonyl chloride
CID 141775535
1-[(6Z)-5-propan-2-ylidenenona-6,8-dien-4-yl]cyclopenta-1,3-diene;2-prop-1-en-2-ylpyrrolidine-1-carbaldehyde
CID 141997943
2-Ethyl-2,3,3a,7a-tetrahydroindole-1-carboxylic acid
CID 173717964
2-Ethenyl-1-methyl-2,3,3a,7a-tetrahydroindole
CID 174323071
2-Azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 13050056
2-Methyl-3,3a,6,6a-tetrahydrocyclopenta[b]pyrrole-1(2H)-carbaldehyde
CID 14093057
Methyl 2,3,3a,4,5,7a-hexahydro-1H-indole-1-carboxylate
CID 45119467

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde (CID 175368316) is 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde is CC1(C)CC2C=CC=CC2N1C=O.
What is the InChIKey of 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde?
The InChIKey is MXWFNOQOVOGNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-11(2)7-9-5-3-4-6-10(9)12(11)8-13/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde?
2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde has a molecular weight of 177.25 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde is sourced from PubChem (CID 175368316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).