1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

C27H29N3O2 — CID 90292347

IUPAC1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCCCN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIInChI=1S/C27H29N3O2/c1-3-13-29-14-12-25-24(18-29)23-10-9-21(16-26(23)28(25)2)30-15-11-22(17-27(30)31)32-19-20-7-5-4-6-8-20/h4-11,15-17H,3,12-14,18-19H2,1-2H3
InChIKeyDCNFQGROSGIQKW-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.68
Rot. Bonds6

About 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 90292347) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
PubChem CID90292347
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCCCN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIInChI=1S/C27H29N3O2/c1-3-13-29-14-12-25-24(18-29)23-10-9-21(16-26(23)28(25)2)30-15-11-22(17-27(30)31)32-19-20-7-5-4-6-8-20/h4-11,15-17H,3,12-14,18-19H2,1-2H3
InChIKeyDCNFQGROSGIQKW-UHFFFAOYSA-N
XLogP4.68
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (CID 90292347) is 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is CCCN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1.
What is the InChIKey of 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is DCNFQGROSGIQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-13-29-14-12-25-24(18-29)23-10-9-21(16-26(23)28(25)2)30-15-11-22(17-27(30)31)32-19-20-7-5-4-6-8-20/h4-11,15-17H,3,12-14,18-19H2,1-2H3.
What are the key properties of 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 427.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 90292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).