3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

C12H19N — CID 164681346

IUPAC3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC/C=C/C1=C(C)C2CCCCC2N1
InChIInChI=1S/C12H19N/c1-3-6-11-9(2)10-7-4-5-8-12(10)13-11/h3,6,10,12-13H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyOJBIPCWSFUYFTP-ZZXKWVIFSA-N
MW177.29 g/mol
LogP3.00
Rot. Bonds1

About 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 164681346) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID164681346
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC/C=C/C1=C(C)C2CCCCC2N1
InChIInChI=1S/C12H19N/c1-3-6-11-9(2)10-7-4-5-8-12(10)13-11/h3,6,10,12-13H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyOJBIPCWSFUYFTP-ZZXKWVIFSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 164681346) is 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is C/C=C/C1=C(C)C2CCCCC2N1.
What is the InChIKey of 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is OJBIPCWSFUYFTP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H19N/c1-3-6-11-9(2)10-7-4-5-8-12(10)13-11/h3,6,10,12-13H,4-5,7-8H2,1-2H3/b6-3+.
What are the key properties of 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 177.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 164681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).