methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C25H28N2O5S — CID 124742576

IUPACmethyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H28N2O5S/c1-32-25(29)23-16-18-8-3-5-12-22(18)27(23)24(28)19-9-6-10-20(15-19)33(30,31)26-14-13-17-7-2-4-11-21(17)26/h2,4,6-7,9-11,15,18,22-23H,3,5,8,12-14,16H2,1H3/t18-,22-,23+/m1/s1
InChIKeyYDDKETCTGDMQKW-YSZBQJHXSA-N
MW468.58 g/mol
LogP3.38
Rot. Bonds4

About methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124742576) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124742576
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Namemethyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H28N2O5S/c1-32-25(29)23-16-18-8-3-5-12-22(18)27(23)24(28)19-9-6-10-20(15-19)33(30,31)26-14-13-17-7-2-4-11-21(17)26/h2,4,6-7,9-11,15,18,22-23H,3,5,8,12-14,16H2,1H3/t18-,22-,23+/m1/s1
InChIKeyYDDKETCTGDMQKW-YSZBQJHXSA-N
XLogP3.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

N-cyclopentyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-propan-2-ylbenzamide
CID 56517187
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8663385
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 24981846
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286296
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286297
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124742576) is methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is YDDKETCTGDMQKW-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-32-25(29)23-16-18-8-3-5-12-22(18)27(23)24(28)19-9-6-10-20(15-19)33(30,31)26-14-13-17-7-2-4-11-21(17)26/h2,4,6-7,9-11,15,18,22-23H,3,5,8,12-14,16H2,1H3/t18-,22-,23+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124742576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).