(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one

C22H22N2O — CID 54170461

IUPAC(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H22N2O/c1-15-7-9-17(10-8-15)11-12-21(25)24-14-13-19-18-5-3-4-6-20(18)23-22(19)16(24)2/h3-12,16,23H,13-14H2,1-2H3/b12-11+
InChIKeyOUQVZXCLWJESLI-VAWYXSNFSA-N
MW330.43 g/mol
LogP4.64
Rot. Bonds2

About (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one (PubChem CID 54170461) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
PubChem CID54170461
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H22N2O/c1-15-7-9-17(10-8-15)11-12-21(25)24-14-13-19-18-5-3-4-6-20(18)23-22(19)16(24)2/h3-12,16,23H,13-14H2,1-2H3/b12-11+
InChIKeyOUQVZXCLWJESLI-VAWYXSNFSA-N
XLogP4.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 46227700
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide
CID 15887790
(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 15887787
(E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66994151
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54182010
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66993871
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one (CID 54170461) is (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one?
The InChIKey is OUQVZXCLWJESLI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O/c1-15-7-9-17(10-8-15)11-12-21(25)24-14-13-19-18-5-3-4-6-20(18)23-22(19)16(24)2/h3-12,16,23H,13-14H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 54170461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).