1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

C27H27N3O2 — CID 90361198

IUPAC1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESC=CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1C
InChIInChI=1S/C27H27N3O2/c1-4-29-14-13-24-23-11-10-21(16-25(23)28(3)27(24)19(29)2)30-15-12-22(17-26(30)31)32-18-20-8-6-5-7-9-20/h4-12,15-17,19H,1,13-14,18H2,2-3H3
InChIKeyYEODGZDETJJZIW-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.97
Rot. Bonds5

About 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 90361198) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
PubChem CID90361198
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESC=CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1C
InChIInChI=1S/C27H27N3O2/c1-4-29-14-13-24-23-11-10-21(16-25(23)28(3)27(24)19(29)2)30-15-12-22(17-26(30)31)32-18-20-8-6-5-7-9-20/h4-12,15-17,19H,1,13-14,18H2,2-3H3
InChIKeyYEODGZDETJJZIW-UHFFFAOYSA-N
XLogP4.97
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,9-trimethyl-7-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydropyrido[3,4-b]indole-2-carboxylic acid
CID 68658147
1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90292347
1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride
CID 68657490
1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 90292390
1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657227
ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833711
1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657698
1-(2-ethyl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 90198810
1-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl)-4-phenylmethoxypyridin-2-one
CID 129143878
1-(4-iodo-3-methylphenyl)-4-phenylmethoxypyridin-2-one
CID 143591111
ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833746
1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657398

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (CID 90361198) is 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is C=CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1C.
What is the InChIKey of 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is YEODGZDETJJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-4-29-14-13-24-23-11-10-21(16-25(23)28(3)27(24)19(29)2)30-15-12-22(17-26(30)31)32-18-20-8-6-5-7-9-20/h4-12,15-17,19H,1,13-14,18H2,2-3H3.
What are the key properties of 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 425.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 90361198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).