(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one

C20H21N3OS — CID 7246575

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc21
InChIInChI=1S/C20H21N3OS/c1-3-22-18-11-7-5-9-16(18)21-20(22)25-14(2)19(24)23-13-12-15-8-4-6-10-17(15)23/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOIKFVJRVCMWBNG-AWEZNQCLSA-N
MW351.48 g/mol
LogP4.13
Rot. Bonds4

About (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 7246575) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
PubChem CID7246575
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc21
InChIInChI=1S/C20H21N3OS/c1-3-22-18-11-7-5-9-16(18)21-20(22)25-14(2)19(24)23-13-12-15-8-4-6-10-17(15)23/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOIKFVJRVCMWBNG-AWEZNQCLSA-N
XLogP4.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
3-[(2-chlorophenyl)methyl]-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42898720
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112785326
(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
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51524524
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819371

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one (CID 7246575) is (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one is CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is OIKFVJRVCMWBNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-22-18-11-7-5-9-16(18)21-20(22)25-14(2)19(24)23-13-12-15-8-4-6-10-17(15)23/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-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 351.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7246575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).