(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

C11H14N2 — CID 11805243

IUPAC(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc2c(c1)N[C@@H]1CCNC[C@@H]21
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,9,11-13H,5-7H2/t9-,11+/m0/s1
InChIKeyBPPMRCNUQCVVFJ-GXSJLCMTSA-N
MW174.25 g/mol
LogP1.56
Rot. Bonds

About (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (PubChem CID 11805243) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
PubChem CID11805243
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc2c(c1)N[C@@H]1CCNC[C@@H]21
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,9,11-13H,5-7H2/t9-,11+/m0/s1
InChIKeyBPPMRCNUQCVVFJ-GXSJLCMTSA-N
XLogP1.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (CID 11805243) is (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is c1ccc2c(c1)N[C@@H]1CCNC[C@@H]21.
What is the InChIKey of (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The InChIKey is BPPMRCNUQCVVFJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,9,11-13H,5-7H2/t9-,11+/m0/s1.
What are the key properties of (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole has a molecular weight of 174.25 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 11805243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).