(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione

C22H16N4O3 — CID 102443816

IUPAC(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
SMILESCN1C(=O)C(=O)N2C(=C[C@@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]23)C1=O
InChIInChI=1S/C22H16N4O3/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28/h2-11,21,23-24H,1H3/t21-,22-/m0/s1
InChIKeyZGZLUDDEYVIROA-VXKWHMMOSA-N
MW384.40 g/mol
LogP1.93
Rot. Bonds1

About (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione

(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione (PubChem CID 102443816) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione.

Molecular Properties

Compound Name(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
PubChem CID102443816
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
SMILESCN1C(=O)C(=O)N2C(=C[C@@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]23)C1=O
InChIInChI=1S/C22H16N4O3/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28/h2-11,21,23-24H,1H3/t21-,22-/m0/s1
InChIKeyZGZLUDDEYVIROA-VXKWHMMOSA-N
XLogP1.93
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione with MolForge

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Related Compounds

ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
CID 139116280
(9S)-7-(disulfanyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 144641295
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 139586438
9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 73086563
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 10099250
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506
(1S,4S,7S,9R)-9-hydroxy-4-(1H-indol-3-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11337798
(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 132550370
(1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide
CID 144641291
3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 101020470
2-(1H-indol-3-yl)-3-propan-2-yl-1,2-dihydroquinazolin-4-one
CID 54777929

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The IUPAC name of (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione (CID 102443816) is (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione.
What is the SMILES notation for (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The canonical SMILES for (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione is CN1C(=O)C(=O)N2C(=C[C@@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]23)C1=O.
What is the InChIKey of (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The InChIKey is ZGZLUDDEYVIROA-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28/h2-11,21,23-24H,1H3/t21-,22-/m0/s1.
What are the key properties of (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione has a molecular weight of 384.40 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione is sourced from PubChem (CID 102443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).