ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate

C35H38N2O5S — CID 50916025

IUPACethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N([C@H]2c3c(cccc3C(C)C)C[C@H]2O)CC1
InChIInChI=1S/C35H38N2O5S/c1-5-42-35(39)25-17-18-36(34-32(38)20-24-9-8-11-27(22(2)3)33(24)34)31(19-25)29-21-37(30-12-7-6-10-28(29)30)43(40,41)26-15-13-23(4)14-16-26/h6-16,19,21-22,31-32,34,38H,5,17-18,20H2,1-4H3/t31-,32+,34+/m0/s1
InChIKeyANEWGMDZIJPZJT-VOTWKOMSSA-N
MW598.77 g/mol
LogP6.20
Rot. Bonds7

About ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 50916025) has the molecular formula C35H38N2O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID50916025
Molecular FormulaC35H38N2O5S
Molecular Weight598.77 g/mol
Exact Mass598.25
IUPAC Nameethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N([C@H]2c3c(cccc3C(C)C)C[C@H]2O)CC1
InChIInChI=1S/C35H38N2O5S/c1-5-42-35(39)25-17-18-36(34-32(38)20-24-9-8-11-27(22(2)3)33(24)34)31(19-25)29-21-37(30-12-7-6-10-28(29)30)43(40,41)26-15-13-23(4)14-16-26/h6-16,19,21-22,31-32,34,38H,5,17-18,20H2,1-4H3/t31-,32+,34+/m0/s1
InChIKeyANEWGMDZIJPZJT-VOTWKOMSSA-N
XLogP6.20
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate with MolForge

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Related Compounds

(1S,3S,7R,9R)-N-(methoxymethyl)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-4,11,13,15-tetraene-5-carboxamide
CID 101457424
ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate
CID 50915256
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate
CID 50916027
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
CID 102106611
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 68910845
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate (CID 50916025) is ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N([C@H]2c3c(cccc3C(C)C)C[C@H]2O)CC1.
What is the InChIKey of ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is ANEWGMDZIJPZJT-VOTWKOMSSA-N. The full InChI is InChI=1S/C35H38N2O5S/c1-5-42-35(39)25-17-18-36(34-32(38)20-24-9-8-11-27(22(2)3)33(24)34)31(19-25)29-21-37(30-12-7-6-10-28(29)30)43(40,41)26-15-13-23(4)14-16-26/h6-16,19,21-22,31-32,34,38H,5,17-18,20H2,1-4H3/t31-,32+,34+/m0/s1.
What are the key properties of ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 598.77 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 50916025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).