3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C23H22N4O4 — CID 71831247

IUPAC3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CC1NC(=O)c2ccccc2NC1=O)CC3
InChIInChI=1S/C23H22N4O4/c1-31-13-6-7-18-15(10-13)16-12-27(9-8-19(16)24-18)21(28)11-20-23(30)25-17-5-3-2-4-14(17)22(29)26-20/h2-7,10,20,24H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)
InChIKeyGASIBMLQNSGAFQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.20
Rot. Bonds3

About 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 71831247) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID71831247
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CC1NC(=O)c2ccccc2NC1=O)CC3
InChIInChI=1S/C23H22N4O4/c1-31-13-6-7-18-15(10-13)16-12-27(9-8-19(16)24-18)21(28)11-20-23(30)25-17-5-3-2-4-14(17)22(29)26-20/h2-7,10,20,24H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)
InChIKeyGASIBMLQNSGAFQ-UHFFFAOYSA-N
XLogP2.20
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

(3R)-3-[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutyl]-1,3-dihydroindol-2-one
CID 51502308
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25311347
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione
CID 125177573
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51048654
(2R)-3-(1H-indol-3-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpropan-1-one
CID 42506990

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 71831247) is 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CC1NC(=O)c2ccccc2NC1=O)CC3.
What is the InChIKey of 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is GASIBMLQNSGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-31-13-6-7-18-15(10-13)16-12-27(9-8-19(16)24-18)21(28)11-20-23(30)25-17-5-3-2-4-14(17)22(29)26-20/h2-7,10,20,24H,8-9,11-12H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 418.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71831247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).