(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H28N4O2 — CID 146674303

IUPAC(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)CC3
InChIInChI=1S/C25H28N4O2/c1-16-5-6-21-19(9-16)20-14-28(8-7-22(20)26-21)25(31)15-27-11-17-10-18(13-27)23-3-2-4-24(30)29(23)12-17/h2-6,9,17-18,26H,7-8,10-15H2,1H3/t17-,18-/m1/s1
InChIKeyFAHKQVDBQYDALV-QZTJIDSGSA-N
MW416.53 g/mol
LogP2.64
Rot. Bonds2

About (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 146674303) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID146674303
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)CC3
InChIInChI=1S/C25H28N4O2/c1-16-5-6-21-19(9-16)20-14-28(8-7-22(20)26-21)25(31)15-27-11-17-10-18(13-27)23-3-2-4-24(30)29(23)12-17/h2-6,9,17-18,26H,7-8,10-15H2,1H3/t17-,18-/m1/s1
InChIKeyFAHKQVDBQYDALV-QZTJIDSGSA-N
XLogP2.64
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3752595
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 43060957
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353423
2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171156974

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 146674303) is (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)CC3.
What is the InChIKey of (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FAHKQVDBQYDALV-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-5-6-21-19(9-16)20-14-28(8-7-22(20)26-21)25(31)15-27-11-17-10-18(13-27)23-3-2-4-24(30)29(23)12-17/h2-6,9,17-18,26H,7-8,10-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.53 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[2-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 146674303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).