(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid

C20H14N2O2 — CID 131965348

IUPAC(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)C1N=CC=C2C1=Nc1ccccc12
InChIInChI=1S/C20H14N2O2/c23-20(24)16(12-13-6-2-1-3-7-13)18-19-15(10-11-21-18)14-8-4-5-9-17(14)22-19/h1-12,18H,(H,23,24)/b16-12-
InChIKeyKEGNVJQFAJHAMD-VBKFSLOCSA-N
MW314.34 g/mol
LogP3.78
Rot. Bonds3

About (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid

(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid (PubChem CID 131965348) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
PubChem CID131965348
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)C1N=CC=C2C1=Nc1ccccc12
InChIInChI=1S/C20H14N2O2/c23-20(24)16(12-13-6-2-1-3-7-13)18-19-15(10-11-21-18)14-8-4-5-9-17(14)22-19/h1-12,18H,(H,23,24)/b16-12-
InChIKeyKEGNVJQFAJHAMD-VBKFSLOCSA-N
XLogP3.78
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-pyrido[3,4-b]indol-1-yl)acetic acid
CID 66911604
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
1-methyl-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 150065016
1,2-dimethyl-1H-carbazole
CID 173095899
(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
CID 6394466
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2-(3-oxoindol-2-yl)indene-1,3-dione
CID 71426741
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid (CID 131965348) is (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid is O=C(O)/C(=C\c1ccccc1)C1N=CC=C2C1=Nc1ccccc12.
What is the InChIKey of (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
The InChIKey is KEGNVJQFAJHAMD-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H14N2O2/c23-20(24)16(12-13-6-2-1-3-7-13)18-19-15(10-11-21-18)14-8-4-5-9-17(14)22-19/h1-12,18H,(H,23,24)/b16-12-.
What are the key properties of (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid?
(Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-2-(1H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 131965348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).