(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole

C8H13N — CID 134942012

IUPAC(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC1=C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h5-9H,1-4H2/t7-,8-/m1/s1
InChIKeyHORKPTPCTNTBNF-HTQZYQBOSA-N
MW123.20 g/mol
LogP1.66
Rot. Bonds

About (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole

(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 134942012) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID134942012
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC1=C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h5-9H,1-4H2/t7-,8-/m1/s1
InChIKeyHORKPTPCTNTBNF-HTQZYQBOSA-N
XLogP1.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 134942012) is (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole is C1=C[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is HORKPTPCTNTBNF-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h5-9H,1-4H2/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole?
(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 123.20 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 134942012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).