(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

C22H20N4O2S2 — CID 144641295

IUPAC(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
SMILESCN1CC(=O)N2C3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)CC2(SS)C1=O
InChIInChI=1S/C22H20N4O2S2/c1-25-11-18(27)26-19-21(12-22(26,30-29)20(25)28,14-7-3-5-9-17(14)24-19)15-10-23-16-8-4-2-6-13(15)16/h2-10,19,23-24,29H,11-12H2,1H3/t19?,21-,22?/m1/s1
InChIKeyNXYNXBPPDXJBLZ-NJEKYYFSSA-N
MW436.56 g/mol
LogP3.18
Rot. Bonds2

About (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

(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 (PubChem CID 144641295) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144641295
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name(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
SMILESCN1CC(=O)N2C3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)CC2(SS)C1=O
InChIInChI=1S/C22H20N4O2S2/c1-25-11-18(27)26-19-21(12-22(26,30-29)20(25)28,14-7-3-5-9-17(14)24-19)15-10-23-16-8-4-2-6-13(15)16/h2-10,19,23-24,29H,11-12H2,1H3/t19?,21-,22?/m1/s1
InChIKeyNXYNXBPPDXJBLZ-NJEKYYFSSA-N
XLogP3.18
TPSA68.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(1S,2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9R)-7-(disulfanyl)-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
CID 139031570
(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 132550370
(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
(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
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506
(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione
CID 90264288
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N2C3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)CC2(SS)C1=O.
What is the InChIKey of (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?
The InChIKey is NXYNXBPPDXJBLZ-NJEKYYFSSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-25-11-18(27)26-19-21(12-22(26,30-29)20(25)28,14-7-3-5-9-17(14)24-19)15-10-23-16-8-4-2-6-13(15)16/h2-10,19,23-24,29H,11-12H2,1H3/t19?,21-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.56 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144641295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).