(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one

C22H19N5OS — CID 7712338

IUPAC(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nc21
InChIInChI=1S/C22H19N5OS/c1-3-27-18-11-7-5-9-15(18)19-21(27)24-22(26-25-19)29-13(2)20(28)16-12-23-17-10-6-4-8-14(16)17/h4-13,23H,3H2,1-2H3/t13-/m1/s1
InChIKeyXQMYCZROXUGPBZ-CYBMUJFWSA-N
MW401.50 g/mol
LogP4.84
Rot. Bonds5

About (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 7712338) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID7712338
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nc21
InChIInChI=1S/C22H19N5OS/c1-3-27-18-11-7-5-9-15(18)19-21(27)24-22(26-25-19)29-13(2)20(28)16-12-23-17-10-6-4-8-14(16)17/h4-13,23H,3H2,1-2H3/t13-/m1/s1
InChIKeyXQMYCZROXUGPBZ-CYBMUJFWSA-N
XLogP4.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 7262727
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8010233
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 7712338) is (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nc21.
What is the InChIKey of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is XQMYCZROXUGPBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-3-27-18-11-7-5-9-15(18)19-21(27)24-22(26-25-19)29-13(2)20(28)16-12-23-17-10-6-4-8-14(16)17/h4-13,23H,3H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 401.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7712338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).