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

C20H13N3O3 — CID 175518649

IUPAC(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H13N3O3/c24-18(10-7-13-5-8-14(9-6-13)23(25)26)20-19-16(11-12-21-20)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+
InChIKeyPKKLGRJULYGADP-JXMROGBWSA-N
MW343.34 g/mol
LogP4.52
Rot. Bonds4

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

(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 175518649) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID175518649
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H13N3O3/c24-18(10-7-13-5-8-14(9-6-13)23(25)26)20-19-16(11-12-21-20)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+
InChIKeyPKKLGRJULYGADP-JXMROGBWSA-N
XLogP4.52
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518638
1-(4-nitrophenoxy)-9H-carbazole
CID 150278984
(E)-1-(4-bromophenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681568
3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 67254826
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
6-nitro-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
CID 73441786
1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 168806088
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
(E)-1-(4-methoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681564
(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
CID 25053515
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 175518649) is (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is PKKLGRJULYGADP-JXMROGBWSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-18(10-7-13-5-8-14(9-6-13)23(25)26)20-19-16(11-12-21-20)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 343.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 175518649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).