9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione

C23H18N4O2S — CID 10525850

IUPAC9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
SMILESO=C1C(Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)C2=CSCCN12
InChIInChI=1S/C23H18N4O2S/c28-22-16-6-2-4-8-18(16)25-21-20-13-30-10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12-13,19,24H,9-11H2
InChIKeyVXZQKYUYXRTZFB-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.55
Rot. Bonds2

About 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione

9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione (PubChem CID 10525850) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione.

Molecular Properties

Compound Name9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
PubChem CID10525850
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
SMILESO=C1C(Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)C2=CSCCN12
InChIInChI=1S/C23H18N4O2S/c28-22-16-6-2-4-8-18(16)25-21-20-13-30-10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12-13,19,24H,9-11H2
InChIKeyVXZQKYUYXRTZFB-UHFFFAOYSA-N
XLogP3.55
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione with MolForge

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Related Compounds

(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
CID 10835722
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
(2R,9S)-9-(1H-indol-3-ylmethyl)-4-oxo-4λ4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12,14,16-tetraene-8,11-dione
CID 101101445
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(4R)-4-[(2-hydroxyphenyl)methyl]-2-methyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
CID 164620180
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
3-(1H-indol-3-ylmethyl)-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 3802080
16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione
CID 10645463
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(5R)-5-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 2114779
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872

Frequently Asked Questions

What is the IUPAC name of 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione?
The IUPAC name of 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione (CID 10525850) is 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione.
What is the SMILES notation for 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione?
The canonical SMILES for 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione is O=C1C(Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)C2=CSCCN12.
What is the InChIKey of 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione?
The InChIKey is VXZQKYUYXRTZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-22-16-6-2-4-8-18(16)25-21-20-13-30-10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12-13,19,24H,9-11H2.
What are the key properties of 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione?
9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione has a molecular weight of 414.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione is sourced from PubChem (CID 10525850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).