1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one

C50H54N6O4 — CID 157094830

IUPAC1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESC.C.CCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIInChI=1S/C25H25N3O2.C23H21N3O2.2CH4/c1-2-27-23-10-12-26-16-22(23)21-9-8-19(14-24(21)27)28-13-11-20(15-25(28)29)30-17-18-6-4-3-5-7-18;27-23-13-18(28-15-16-4-2-1-3-5-16)9-11-26(23)17-6-7-19-20-14-24-10-8-21(20)25-22(19)12-17;;/h3-9,11,13-15,26H,2,10,12,16-17H2,1H3;1-7,9,11-13,24-25H,8,10,14-15H2;2*1H4
InChIKeyAFBVMMGDXLIBEF-UHFFFAOYSA-N
MW803.02 g/mol
LogP8.85
Rot. Bonds9

About 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one

1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one (PubChem CID 157094830) has the molecular formula C50H54N6O4 and a molecular weight of 803.02 g/mol. Its IUPAC name is 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
PubChem CID157094830
Molecular FormulaC50H54N6O4
Molecular Weight803.02 g/mol
Exact Mass802.42
IUPAC Name1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESC.C.CCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIInChI=1S/C25H25N3O2.C23H21N3O2.2CH4/c1-2-27-23-10-12-26-16-22(23)21-9-8-19(14-24(21)27)28-13-11-20(15-25(28)29)30-17-18-6-4-3-5-7-18;27-23-13-18(28-15-16-4-2-1-3-5-16)9-11-26(23)17-6-7-19-20-14-24-10-8-21(20)25-22(19)12-17;;/h3-9,11,13-15,26H,2,10,12,16-17H2,1H3;1-7,9,11-13,24-25H,8,10,14-15H2;2*1H4
InChIKeyAFBVMMGDXLIBEF-UHFFFAOYSA-N
XLogP8.85
TPSA107.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one with MolForge

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Related Compounds

1-(3-Methyl-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 49836016
4-(Benzyloxy)-1-(10-methyl-1,2,3,4,5,10-hexahydroazepino[3,4-b]indol-8-yl)pyridin-2(1H)-one
CID 49869488
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50903067
1-(2-Acetyl-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(benzyloxy)pyridin-2(1H)-one
CID 44194482
4-(benzyloxy)-1-(2-(2-hydroxyethyl)-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194749
4-(benzyloxy)-1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194849
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)benzyloxy)pyridin-2(1H)-one
CID 44194853
4-(4-chlorobenzyloxy)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194954
1-[3-(1-methylazetidin-3-yl)-1H-indol-6-yl]-4-phenylmethoxypyridin-2-one
CID 46869326
4-(Benzyloxy)-1-(9-methyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-7-yl)pyridin-2(1h)-one
CID 50908737
4-(benzyloxy)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941699
4-(benzyloxy)-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 52942456

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one (CID 157094830) is 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one.
What is the SMILES notation for 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one is C.C.CCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3.
What is the InChIKey of 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The InChIKey is AFBVMMGDXLIBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C23H21N3O2.2CH4/c1-2-27-23-10-12-26-16-22(23)21-9-8-19(14-24(21)27)28-13-11-20(15-25(28)29)30-17-18-6-4-3-5-7-18;27-23-13-18(28-15-16-4-2-1-3-5-16)9-11-26(23)17-6-7-19-20-14-24-10-8-21(20)25-22(19)12-17;;/h3-9,11,13-15,26H,2,10,12,16-17H2,1H3;1-7,9,11-13,24-25H,8,10,14-15H2;2*1H4.
What are the key properties of 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one has a molecular weight of 803.02 g/mol, XLogP of 8.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one;methane;4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 157094830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).