(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C12H14N2O2 — CID 40731102

IUPAC(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H]2c3ccccc3N[C@H]2C[NH2+]1
InChIInChI=1S/C12H14N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,8,10-11,13-14H,5-6H2,(H,15,16)/t8-,10-,11-/m0/s1
InChIKeyXNQLMEKQPNBFCY-LSJOCFKGSA-N
MW218.26 g/mol
LogP-1.35
Rot. Bonds1

About (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 40731102) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID40731102
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H]2c3ccccc3N[C@H]2C[NH2+]1
InChIInChI=1S/C12H14N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,8,10-11,13-14H,5-6H2,(H,15,16)/t8-,10-,11-/m0/s1
InChIKeyXNQLMEKQPNBFCY-LSJOCFKGSA-N
XLogP-1.35
TPSA68.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 40731102) is (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is O=C([O-])[C@@H]1C[C@H]2c3ccccc3N[C@H]2C[NH2+]1.
What is the InChIKey of (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is XNQLMEKQPNBFCY-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,8,10-11,13-14H,5-6H2,(H,15,16)/t8-,10-,11-/m0/s1.
What are the key properties of (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
(3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 218.26 g/mol, XLogP of -1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,9aR)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 40731102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).