(1R,4S,7S,9S)-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

C24H24N4O2S2 — CID 70698491

IUPAC(1R,4S,7S,9S)-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
SMILESCS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)C[C@]2(SC)C(=O)N1C
InChIInChI=1S/C24H24N4O2S2/c1-27-20(31-2)19(29)28-21-23(13-24(28,32-3)22(27)30,15-9-5-7-11-18(15)26-21)16-12-25-17-10-6-4-8-14(16)17/h4-12,20-21,25-26H,13H2,1-3H3/t20-,21+,23+,24-/m0/s1
InChIKeyLIFASPWDCJIPIM-SCDRESIJSA-N
MW464.62 g/mol
LogP3.66
Rot. Bonds3

About (1R,4S,7S,9S)-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

(1R,4S,7S,9S)-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 (PubChem CID 70698491) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is (1R,4S,7S,9S)-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.

Molecular Properties

Compound Name(1R,4S,7S,9S)-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
PubChem CID70698491
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC Name(1R,4S,7S,9S)-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
SMILESCS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)C[C@]2(SC)C(=O)N1C
InChIInChI=1S/C24H24N4O2S2/c1-27-20(31-2)19(29)28-21-23(13-24(28,32-3)22(27)30,15-9-5-7-11-18(15)26-21)16-12-25-17-10-6-4-8-14(16)17/h4-12,20-21,25-26H,13H2,1-3H3/t20-,21+,23+,24-/m0/s1
InChIKeyLIFASPWDCJIPIM-SCDRESIJSA-N
XLogP3.66
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4S,7S,9S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9S)-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?
The IUPAC name of (1R,4S,7S,9S)-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 70698491) is (1R,4S,7S,9S)-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.
What is the SMILES notation for (1R,4S,7S,9S)-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?
The canonical SMILES for (1R,4S,7S,9S)-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 is CS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)C[C@]2(SC)C(=O)N1C.
What is the InChIKey of (1R,4S,7S,9S)-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?
The InChIKey is LIFASPWDCJIPIM-SCDRESIJSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-27-20(31-2)19(29)28-21-23(13-24(28,32-3)22(27)30,15-9-5-7-11-18(15)26-21)16-12-25-17-10-6-4-8-14(16)17/h4-12,20-21,25-26H,13H2,1-3H3/t20-,21+,23+,24-/m0/s1.
What are the key properties of (1R,4S,7S,9S)-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?
(1R,4S,7S,9S)-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 has a molecular weight of 464.62 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9S)-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 is sourced from PubChem (CID 70698491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).