(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid

C31H31NO5S — CID 75201443

IUPAC(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4cccc(CS(C)(=O)=O)c4)c3c2C)cc1
InChIInChI=1S/C31H31NO5S/c1-4-6-27(18-30(33)34)25-11-13-29(14-12-25)37-20-28-10-9-26-15-16-32(31(26)22(28)2)19-23-7-5-8-24(17-23)21-38(3,35)36/h5,7-17,27H,18-21H2,1-3H3,(H,33,34)/t27-/m0/s1
InChIKeyRVOLXLRJXMOROL-MHZLTWQESA-N
MW529.66 g/mol
LogP5.70
Rot. Bonds10

About (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 75201443) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID75201443
Molecular FormulaC31H31NO5S
Molecular Weight529.66 g/mol
Exact Mass529.19
IUPAC Name(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4cccc(CS(C)(=O)=O)c4)c3c2C)cc1
InChIInChI=1S/C31H31NO5S/c1-4-6-27(18-30(33)34)25-11-13-29(14-12-25)37-20-28-10-9-26-15-16-32(31(26)22(28)2)19-23-7-5-8-24(17-23)21-38(3,35)36/h5,7-17,27H,18-21H2,1-3H3,(H,33,34)/t27-/m0/s1
InChIKeyRVOLXLRJXMOROL-MHZLTWQESA-N
XLogP5.70
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 144624256
3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
CID 90142862
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 75201443) is (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3ccn(Cc4cccc(CS(C)(=O)=O)c4)c3c2C)cc1.
What is the InChIKey of (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is RVOLXLRJXMOROL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31NO5S/c1-4-6-27(18-30(33)34)25-11-13-29(14-12-25)37-20-28-10-9-26-15-16-32(31(26)22(28)2)19-23-7-5-8-24(17-23)21-38(3,35)36/h5,7-17,27H,18-21H2,1-3H3,(H,33,34)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 529.66 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 75201443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).