methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate

C22H25NO5S — CID 141436367

IUPACmethyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(S(=O)(=O)C3(C)C=CC([C@@H]4CC[C@H](O)C4)=CC3)c12
InChIInChI=1S/C22H25NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17-18,24H,6-7,12,14H2,1-2H3/t17-,18+,22?/m1/s1
InChIKeyDYLVTTJGCNOUSP-HVHHGIHYSA-N
MW415.51 g/mol
LogP3.41
Rot. Bonds4

About methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate

methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate (PubChem CID 141436367) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
PubChem CID141436367
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namemethyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(S(=O)(=O)C3(C)C=CC([C@@H]4CC[C@H](O)C4)=CC3)c12
InChIInChI=1S/C22H25NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17-18,24H,6-7,12,14H2,1-2H3/t17-,18+,22?/m1/s1
InChIKeyDYLVTTJGCNOUSP-HVHHGIHYSA-N
XLogP3.41
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate with MolForge

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Related Compounds

methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
CID 141436440
methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate
CID 126575252
methyl 1-formylindole-7-carboxylate
CID 139994209
1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
CID 141439634
7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141393321
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
CID 144767676
7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
CID 141393380
methyl 2-(4-hydroxycyclohexyl)oxybenzoate
CID 117053868
methyl 1-(4-hydroxycyclohexyl)-2-oxopyridine-3-carboxylate
CID 137450552
methyl 1-[(1S,3S)-3-hydroxycyclohexyl]-2-oxopyridine-3-carboxylate
CID 139373575
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The IUPAC name of methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate (CID 141436367) is methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate.
What is the SMILES notation for methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The canonical SMILES for methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate is COC(=O)c1cccc2ccn(S(=O)(=O)C3(C)C=CC([C@@H]4CC[C@H](O)C4)=CC3)c12.
What is the InChIKey of methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The InChIKey is DYLVTTJGCNOUSP-HVHHGIHYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17-18,24H,6-7,12,14H2,1-2H3/t17-,18+,22?/m1/s1.
What are the key properties of methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate is sourced from PubChem (CID 141436367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).