5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde

C10H16ClNO — CID 170905473

IUPAC5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde
SMILESCC1C(C=O)NC2CCC(Cl)CC21
InChIInChI=1S/C10H16ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h5-10,12H,2-4H2,1H3
InChIKeyKOTANNXMGAPDLQ-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.57
Rot. Bonds1

About 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde

5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde (PubChem CID 170905473) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde
PubChem CID170905473
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde
SMILESCC1C(C=O)NC2CCC(Cl)CC21
InChIInChI=1S/C10H16ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h5-10,12H,2-4H2,1H3
InChIKeyKOTANNXMGAPDLQ-UHFFFAOYSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,15,24,33-tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 90989349
2,3-dimethyl-5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 58030228
(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 124924787
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 131122970
(2S,3R)-3-methylpyrrolidine-2-carbaldehyde
CID 87667712
1,4-dichloro-2-methylcyclohexane
CID 44557993
5-fluoro-3-methyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 140573471
(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
CID 88935864
(4R)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carbaldehyde
CID 170446091
N-butyl-2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)acetamide
CID 44889625
(2R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 87354624
(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 89128835

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde (CID 170905473) is 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde is CC1C(C=O)NC2CCC(Cl)CC21.
What is the InChIKey of 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde?
The InChIKey is KOTANNXMGAPDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h5-10,12H,2-4H2,1H3.
What are the key properties of 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde?
5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde has a molecular weight of 201.70 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde is sourced from PubChem (CID 170905473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).