methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate

C17H13N3O3 — CID 135863006

IUPACmethyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate
SMILESC#CCn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21
InChIInChI=1S/C17H13N3O3/c1-3-8-20-15-7-5-4-6-11(15)12-9-13(17(21)23-2)19-14(10-18-22)16(12)20/h1,4-7,9-10,22H,8H2,2H3/b18-10+
InChIKeyXKCHBUPNZCMYQF-VCHYOVAHSA-N
MW307.31 g/mol
LogP2.42
Rot. Bonds3

About methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate

methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 135863006) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate
PubChem CID135863006
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Namemethyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate
SMILESC#CCn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21
InChIInChI=1S/C17H13N3O3/c1-3-8-20-15-7-5-4-6-11(15)12-9-13(17(21)23-2)19-14(10-18-22)16(12)20/h1,4-7,9-10,22H,8H2,2H3/b18-10+
InChIKeyXKCHBUPNZCMYQF-VCHYOVAHSA-N
XLogP2.42
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate (CID 135863006) is methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate is C#CCn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21.
What is the InChIKey of methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XKCHBUPNZCMYQF-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-3-8-20-15-7-5-4-6-11(15)12-9-13(17(21)23-2)19-14(10-18-22)16(12)20/h1,4-7,9-10,22H,8H2,2H3/b18-10+.
What are the key properties of methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 135863006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).