ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C14H15N3O4 — CID 13037300

IUPACethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cc([N+](=O)[O-])ccc23)CN1
InChIInChI=1S/C14H15N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-5,12,15-16H,2,6-7H2,1H3
InChIKeyKJVOYQRUWZZXKB-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.65
Rot. Bonds3

About ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037300) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037300
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cc([N+](=O)[O-])ccc23)CN1
InChIInChI=1S/C14H15N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-5,12,15-16H,2,6-7H2,1H3
InChIKeyKJVOYQRUWZZXKB-UHFFFAOYSA-N
XLogP1.65
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 13037300) is ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3cc([N+](=O)[O-])ccc23)CN1.
What is the InChIKey of ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KJVOYQRUWZZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-5,12,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).