3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid

C15H12N2O3 — CID 163192645

IUPAC3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)[nH]c1c(C=CC(=O)O)nccc12
InChIInChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-8,17H,1H3,(H,18,19)
InChIKeyFOUMUZPVQDJJBA-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.82
Rot. Bonds3

About 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid

3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid (PubChem CID 163192645) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
PubChem CID163192645
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)[nH]c1c(C=CC(=O)O)nccc12
InChIInChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-8,17H,1H3,(H,18,19)
InChIKeyFOUMUZPVQDJJBA-UHFFFAOYSA-N
XLogP2.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681564
methyl N-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)carbamate
CID 141175145
7-methoxy-1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 170743594
iodomethane;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 25113429
ethyl 3-(7-formyl-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoate
CID 162967944
3-(3-fluorophenyl)-N-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)propanamide
CID 175599487
(E)-but-2-enedioic acid;6-methoxyquinolin-4-amine
CID 87801911
(E)-1-(4-bromophenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681568
2-(2,4-difluorophenyl)-N-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)acetamide
CID 175599474
1H-indole;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 175384815
7-ethenoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 147230714
(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine
CID 6439910

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid (CID 163192645) is 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid is COc1ccc2c(c1)[nH]c1c(C=CC(=O)O)nccc12.
What is the InChIKey of 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The InChIKey is FOUMUZPVQDJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-8,17H,1H3,(H,18,19).
What are the key properties of 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 163192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).