1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C42H70N2O2 — CID 162292831

IUPAC1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CCC2CCCCC12.CCC1CCC2CCCCC12.O=C=NC1CCC2CCCCC21.O=C=NCC1CCC2CCCCC21
InChIInChI=1S/C11H17NO.C11H20.C10H15NO.C10H18/c13-8-12-7-10-6-5-9-3-1-2-4-11(9)10;1-2-9-7-8-10-5-3-4-6-11(9)10;12-7-11-10-6-5-8-3-1-2-4-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9/h9-11H,1-7H2;9-11H,2-8H2,1H3;8-10H,1-6H2;8-10H,2-7H2,1H3
InChIKeyDXGQXWWCIASNFA-UHFFFAOYSA-N
MW635.03 g/mol
LogP11.67
Rot. Bonds4

About 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 162292831) has the molecular formula C42H70N2O2 and a molecular weight of 635.03 g/mol. Its IUPAC name is 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID162292831
Molecular FormulaC42H70N2O2
Molecular Weight635.03 g/mol
Exact Mass634.54
IUPAC Name1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CCC2CCCCC12.CCC1CCC2CCCCC12.O=C=NC1CCC2CCCCC21.O=C=NCC1CCC2CCCCC21
InChIInChI=1S/C11H17NO.C11H20.C10H15NO.C10H18/c13-8-12-7-10-6-5-9-3-1-2-4-11(9)10;1-2-9-7-8-10-5-3-4-6-11(9)10;12-7-11-10-6-5-8-3-1-2-4-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9/h9-11H,1-7H2;9-11H,2-8H2,1H3;8-10H,1-6H2;8-10H,2-7H2,1H3
InChIKeyDXGQXWWCIASNFA-UHFFFAOYSA-N
XLogP11.67
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 162292831) is 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1CCC2CCCCC12.CCC1CCC2CCCCC12.O=C=NC1CCC2CCCCC21.O=C=NCC1CCC2CCCCC21.
What is the InChIKey of 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is DXGQXWWCIASNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C11H20.C10H15NO.C10H18/c13-8-12-7-10-6-5-9-3-1-2-4-11(9)10;1-2-9-7-8-10-5-3-4-6-11(9)10;12-7-11-10-6-5-8-3-1-2-4-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9/h9-11H,1-7H2;9-11H,2-8H2,1H3;8-10H,1-6H2;8-10H,2-7H2,1H3.
What are the key properties of 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 635.03 g/mol, XLogP of 11.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-isocyanato-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-(isocyanatomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 162292831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).