1,2,2a,3,4,5-hexahydrobenzo[cd]indole

C11H13N — CID 21476735

IUPAC1,2,2a,3,4,5-hexahydrobenzo[cd]indole
SMILESc1cc2c3c(c1)NCC3CCC2
InChIInChI=1S/C11H13N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h2,4,6,9,12H,1,3,5,7H2
InChIKeyMFVFAPQCEUCUSG-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.53
Rot. Bonds

About 1,2,2a,3,4,5-hexahydrobenzo[cd]indole

1,2,2a,3,4,5-hexahydrobenzo[cd]indole (PubChem CID 21476735) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1,2,2a,3,4,5-hexahydrobenzo[cd]indole.

Molecular Properties

Compound Name1,2,2a,3,4,5-hexahydrobenzo[cd]indole
PubChem CID21476735
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1,2,2a,3,4,5-hexahydrobenzo[cd]indole
SMILESc1cc2c3c(c1)NCC3CCC2
InChIInChI=1S/C11H13N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h2,4,6,9,12H,1,3,5,7H2
InChIKeyMFVFAPQCEUCUSG-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The IUPAC name of 1,2,2a,3,4,5-hexahydrobenzo[cd]indole (CID 21476735) is 1,2,2a,3,4,5-hexahydrobenzo[cd]indole.
What is the SMILES notation for 1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The canonical SMILES for 1,2,2a,3,4,5-hexahydrobenzo[cd]indole is c1cc2c3c(c1)NCC3CCC2.
What is the InChIKey of 1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The InChIKey is MFVFAPQCEUCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h2,4,6,9,12H,1,3,5,7H2.
What are the key properties of 1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
1,2,2a,3,4,5-hexahydrobenzo[cd]indole has a molecular weight of 159.23 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,3,4,5-hexahydrobenzo[cd]indole is sourced from PubChem (CID 21476735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).