ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate

C14H16N2O2 — CID 92857663

IUPACethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-6,13,15-16H,2,7-8H2,1H3/t13-/m0/s1
InChIKeyVNHHPTIPSYSQIG-ZDUSSCGKSA-N
MW244.29 g/mol
LogP1.92
Rot. Bonds2

About ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate

ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 92857663) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID92857663
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-6,13,15-16H,2,7-8H2,1H3/t13-/m0/s1
InChIKeyVNHHPTIPSYSQIG-ZDUSSCGKSA-N
XLogP1.92
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate (CID 92857663) is ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)[C@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is VNHHPTIPSYSQIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-6,13,15-16H,2,7-8H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate?
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 92857663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).