(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C24H30N4O2S — CID 45360882

IUPAC(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C24H30N4O2S/c1-26-18(8-9-22(29)28-13-10-17-5-2-3-7-20(17)28)15-25-24(30)23-21(26)11-12-27(23)16-19-6-4-14-31-19/h2-7,14,18,21,23H,8-13,15-16H2,1H3,(H,25,30)/t18-,21+,23-/m0/s1
InChIKeyIXDUJADCVQNKGA-ZEYPLWLESA-N
MW438.60 g/mol
LogP2.49
Rot. Bonds5

About (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45360882) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45360882
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C24H30N4O2S/c1-26-18(8-9-22(29)28-13-10-17-5-2-3-7-20(17)28)15-25-24(30)23-21(26)11-12-27(23)16-19-6-4-14-31-19/h2-7,14,18,21,23H,8-13,15-16H2,1H3,(H,25,30)/t18-,21+,23-/m0/s1
InChIKeyIXDUJADCVQNKGA-ZEYPLWLESA-N
XLogP2.49
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45360882) is (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1.
What is the InChIKey of (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is IXDUJADCVQNKGA-ZEYPLWLESA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-26-18(8-9-22(29)28-13-10-17-5-2-3-7-20(17)28)15-25-24(30)23-21(26)11-12-27(23)16-19-6-4-14-31-19/h2-7,14,18,21,23H,8-13,15-16H2,1H3,(H,25,30)/t18-,21+,23-/m0/s1.
What are the key properties of (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 438.60 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45360882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).