(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

C21H18N4O3 — CID 11337798

IUPAC(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
SMILESO=C1N[C@@H](c2c[nH]c3ccccc23)C(=O)N2[C@H]1C[C@@]1(O)c3ccccc3N[C@@H]21
InChIInChI=1S/C21H18N4O3/c26-18-16-9-21(28)13-6-2-4-8-15(13)23-20(21)25(16)19(27)17(24-18)12-10-22-14-7-3-1-5-11(12)14/h1-8,10,16-17,20,22-23,28H,9H2,(H,24,26)/t16-,17-,20-,21+/m0/s1
InChIKeyWYYDEGPBVINZHT-IDPBPBMLSA-N
MW374.40 g/mol
LogP1.58
Rot. Bonds1

About (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

(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 (PubChem CID 11337798) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11337798
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(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
SMILESO=C1N[C@@H](c2c[nH]c3ccccc23)C(=O)N2[C@H]1C[C@@]1(O)c3ccccc3N[C@@H]21
InChIInChI=1S/C21H18N4O3/c26-18-16-9-21(28)13-6-2-4-8-15(13)23-20(21)25(16)19(27)17(24-18)12-10-22-14-7-3-1-5-11(12)14/h1-8,10,16-17,20,22-23,28H,9H2,(H,24,26)/t16-,17-,20-,21+/m0/s1
InChIKeyWYYDEGPBVINZHT-IDPBPBMLSA-N
XLogP1.58
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 44715433
(2S,3aS,8bR)-2,3-di(propan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-ol
CID 165150379
(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11765103
methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
CID 25138472
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CID 55255346
(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
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
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CID 155758572
(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
4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 85155982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H](c2c[nH]c3ccccc23)C(=O)N2[C@H]1C[C@@]1(O)c3ccccc3N[C@@H]21.
What is the InChIKey of (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?
The InChIKey is WYYDEGPBVINZHT-IDPBPBMLSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-18-16-9-21(28)13-6-2-4-8-15(13)23-20(21)25(16)19(27)17(24-18)12-10-22-14-7-3-1-5-11(12)14/h1-8,10,16-17,20,22-23,28H,9H2,(H,24,26)/t16-,17-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.40 g/mol, XLogP of 1.58, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11337798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).