ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate

C17H14N2O3 — CID 162967944

IUPACethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1nccc2c1[nH]c1cc(C=O)ccc12
InChIInChI=1S/C17H14N2O3/c1-2-22-16(21)6-5-14-17-13(7-8-18-14)12-4-3-11(10-20)9-15(12)19-17/h3-10,19H,2H2,1H3
InChIKeyTZJFCLWSCRFISB-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.10
Rot. Bonds4

About ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate

ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate (PubChem CID 162967944) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate
PubChem CID162967944
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Nameethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1nccc2c1[nH]c1cc(C=O)ccc12
InChIInChI=1S/C17H14N2O3/c1-2-22-16(21)6-5-14-17-13(7-8-18-14)12-4-3-11(10-20)9-15(12)19-17/h3-10,19H,2H2,1H3
InChIKeyTZJFCLWSCRFISB-UHFFFAOYSA-N
XLogP3.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
CID 163192645
ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
CID 82579909
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
(E)-1-(4-bromophenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681568
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate (CID 162967944) is ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate is CCOC(=O)C=Cc1nccc2c1[nH]c1cc(C=O)ccc12.
What is the InChIKey of ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate?
The InChIKey is TZJFCLWSCRFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-22-16(21)6-5-14-17-13(7-8-18-14)12-4-3-11(10-20)9-15(12)19-17/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate?
ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate has a molecular weight of 294.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate is sourced from PubChem (CID 162967944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).