methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate

C35H29FN2O4S2 — CID 156685679

IUPACmethyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccc(C3CC4(CC(C(=O)OC)C4)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12
InChIInChI=1S/C35H29FN2O4S2/c1-21-7-10-27(11-8-21)44(40,41)38-30-12-9-26(36)16-29(30)31(28-13-14-43-33(28)37-2)32(38)23-6-4-5-22(15-23)24-17-35(18-24)19-25(20-35)34(39)42-3/h4-16,24-25H,17-20H2,1,3H3
InChIKeyUOIQTWFFHMGMEC-UHFFFAOYSA-N
MW624.76 g/mol
LogP8.72
Rot. Bonds6

About methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate

methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate (PubChem CID 156685679) has the molecular formula C35H29FN2O4S2 and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate
PubChem CID156685679
Molecular FormulaC35H29FN2O4S2
Molecular Weight624.76 g/mol
Exact Mass624.16
IUPAC Namemethyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccc(C3CC4(CC(C(=O)OC)C4)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12
InChIInChI=1S/C35H29FN2O4S2/c1-21-7-10-27(11-8-21)44(40,41)38-30-12-9-26(36)16-29(30)31(28-13-14-43-33(28)37-2)32(38)23-6-4-5-22(15-23)24-17-35(18-24)19-25(20-35)34(39)42-3/h4-16,24-25H,17-20H2,1,3H3
InChIKeyUOIQTWFFHMGMEC-UHFFFAOYSA-N
XLogP8.72
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate (CID 156685679) is methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate is [C-]#[N+]c1sccc1-c1c(-c2cccc(C3CC4(CC(C(=O)OC)C4)C3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc12.
What is the InChIKey of methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate?
The InChIKey is UOIQTWFFHMGMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN2O4S2/c1-21-7-10-27(11-8-21)44(40,41)38-30-12-9-26(36)16-29(30)31(28-13-14-43-33(28)37-2)32(38)23-6-4-5-22(15-23)24-17-35(18-24)19-25(20-35)34(39)42-3/h4-16,24-25H,17-20H2,1,3H3.
What are the key properties of methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate?
methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 624.76 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156685679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).