(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one

C21H16N2O2 — CID 90681564

IUPAC(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C21H16N2O2/c1-25-15-8-6-14(7-9-15)20(24)11-10-19-21-17(12-13-22-19)16-4-2-3-5-18(16)23-21/h2-13,23H,1H3/b11-10+
InChIKeyRTYCQDHBOOHFCV-ZHACJKMWSA-N
MW328.37 g/mol
LogP4.62
Rot. Bonds4

About (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 90681564) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID90681564
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C21H16N2O2/c1-25-15-8-6-14(7-9-15)20(24)11-10-19-21-17(12-13-22-19)16-4-2-3-5-18(16)23-21/h2-13,23H,1H3/b11-10+
InChIKeyRTYCQDHBOOHFCV-ZHACJKMWSA-N
XLogP4.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(4-bromophenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681568
3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
CID 163192645
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
(4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol
CID 53321045
1-(3,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole
CID 71740737
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518638
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
4-(4-methoxybenzoyl)-1H-quinazolin-2-one
CID 134117292
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
(E)-3-[4-[[4-(9H-carbazol-1-yl)phenyl]methoxy]phenyl]-1-phenylprop-2-en-1-one
CID 141277164

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 90681564) is (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is RTYCQDHBOOHFCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-25-15-8-6-14(7-9-15)20(24)11-10-19-21-17(12-13-22-19)16-4-2-3-5-18(16)23-21/h2-13,23H,1H3/b11-10+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90681564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).