1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole

C23H24N2 — CID 23391962

IUPAC1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC=C(/C=C/c1ccccc1)N1CCc2c(n(C)c3ccccc23)C1C
InChIInChI=1S/C23H24N2/c1-17(13-14-19-9-5-4-6-10-19)25-16-15-21-20-11-7-8-12-22(20)24(3)23(21)18(25)2/h4-14,18H,1,15-16H2,2-3H3/b14-13+
InChIKeyIMRPXYIQDSQLPG-BUHFOSPRSA-N
MW328.46 g/mol
LogP5.32
Rot. Bonds3

About 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole

1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 23391962) has the molecular formula C23H24N2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID23391962
Molecular FormulaC23H24N2
Molecular Weight328.46 g/mol
Exact Mass328.19
IUPAC Name1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC=C(/C=C/c1ccccc1)N1CCc2c(n(C)c3ccccc23)C1C
InChIInChI=1S/C23H24N2/c1-17(13-14-19-9-5-4-6-10-19)25-16-15-21-20-11-7-8-12-22(20)24(3)23(21)18(25)2/h4-14,18H,1,15-16H2,2-3H3/b14-13+
InChIKeyIMRPXYIQDSQLPG-BUHFOSPRSA-N
XLogP5.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,9-dimethyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58793158
methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10040228
(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 101360911
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
CID 102061055
16-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
CID 72724645
1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
CID 70515514
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
(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
(3S,4S)-2,3,5-trimethyl-4-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 15496458
1,2,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-6-ol
CID 11770275

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 23391962) is 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole is C=C(/C=C/c1ccccc1)N1CCc2c(n(C)c3ccccc23)C1C.
What is the InChIKey of 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is IMRPXYIQDSQLPG-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H24N2/c1-17(13-14-19-9-5-4-6-10-19)25-16-15-21-20-11-7-8-12-22(20)24(3)23(21)18(25)2/h4-14,18H,1,15-16H2,2-3H3/b14-13+.
What are the key properties of 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 328.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 23391962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).