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

C22H21N5OS — CID 7262767

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)nc21
InChIInChI=1S/C22H21N5OS/c1-3-26-18-11-7-5-9-16(18)19-20(26)23-22(25-24-19)29-14(2)21(28)27-13-12-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyVPQUREUEKJCNFU-AWEZNQCLSA-N
MW403.51 g/mol
LogP4.07
Rot. Bonds4

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

(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one (PubChem CID 7262767) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
PubChem CID7262767
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)nc21
InChIInChI=1S/C22H21N5OS/c1-3-26-18-11-7-5-9-16(18)19-20(26)23-22(25-24-19)29-14(2)21(28)27-13-12-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyVPQUREUEKJCNFU-AWEZNQCLSA-N
XLogP4.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7246575
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 46574248
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
(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
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51698469
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 43028761
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (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) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one is CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)nc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one?
The InChIKey is VPQUREUEKJCNFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-3-26-18-11-7-5-9-16(18)19-20(26)23-22(25-24-19)29-14(2)21(28)27-13-12-15-8-4-6-10-17(15)27/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one has a molecular weight of 403.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7262767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).